Institute for Mathematics and its Applications University of Minnesota 114 Lind Hall 207 Church Street SE Minneapolis, MN 55455 
20082009 Program
See http://www.ima.umn.edu/20082009 for a full description of the 20082009 program on Mathematics and Chemistry.
Carme Calderer has accepted the position of Director of the Minnesota Center for Industrial Mathematics. She is Professor in the School of Mathematics at the University of Minnesota and her research interests are in applied mathematics, analysis, continuum mechanics, soft condensed matter physics and materials science, with an emphasis on liquid crystals, ferroic materials, partial differential equations and calculus of variations. IMA and MCIM collaborate on Mathematical Modeling in Industry summer program and the IMA/MCIM Industrial Problems Seminars.
Cheri Shakiban will continue her services at the IMA (on a part time basis) as the Associate Director for Diversity. She is Professor in the Mathematics Department at the University of St. Thomas and her research interests are in applied mathematics.
Math Matters lectures feature distinguished mathematicians and scientists who are also superb expositors able to illuminate the role mathematics is playing in understanding our world and shaping our lives. The lectures are aimed at a broad audience.
All Day  Labor Day. The IMA is closed. 
11:15a12:15p  Arthur Szlam, UCLA kplanes for classification  Vincent Hall 570  AMS 
10:45a11:15a  Coffee break  Lind Hall 400 
10:30a11:00a  Coffee and snack  Lind Hall 400  
11:00a12:00p  Orientation for IMA Visitors and Postdocs  Lind Hall 305 
10:15a10:45a  Coffee and snack  EE/CS 3176  
10:45a12:00p  IMA Postdoc Show and Tell  EE/CS 3180  
10:4511:00  Xianjin Chen (University of Minnesota)  
11:0011:15  Mark S. Herman (University of Minnesota)  
11:1511:30  Yunkyong Hyon (University of Minnesota)  
11:3011:45  Mark Iwen (University of Minnesota)  
11:4512:00  Srividhya Jeyaraman (University of Minnesota)  
12:00p1:30p  Lunch and Poster Session  Lind Hall 400  
1:30p2:30p  IMA Postdoc Show and Tell  EE/CS 3180  
1:301:45  Yongfeng Li (University of Minnesota)  
1:452:00  Tsvetanka Sendova (University of Minnesota)  
2:002:15  Wei Xiong (University of Minnesota)  
2:152:30  Vasileios Maroulas (University of Minnesota) 
10:45a11:15a  Coffee break  Lind Hall 400 
10:45a11:15a  Coffee break  Lind Hall 400  
2:30p3:30p  Math 8994: Topics in classical and
quantum mechanics Electronic structure calculations and molecular simulation: A mathematical initiation  Eric Cances (CERMICS) Claude Le Bris (CERMICS)  Lind Hall 305 
10:45a11:15a  Coffee break  Lind Hall 400 
10:45a11:15a  Coffee break  Lind Hall 400  
2:30p3:30p  Math 8994: Topics in classical and
quantum mechanics Electronic structure calculations and molecular simulation: A mathematical initiation  Eric Cances (CERMICS) Claude Le Bris (CERMICS)  Lind Hall 305 
10:45a11:15a  Coffee break  Lind Hall 400  
11:15a12:15p  Digital Biology: the role of solvation and hydrophobicity  Ridgway Scott (University of Chicago)  Vincent Hall 570  AMS 
3:20p4:20p  Colloquium: Some mathematical questions arising in polymeric fluid simulations  Claude Le Bris (CERMICS)  Vincent Hall 16 
10:45a11:15a  Coffee break  Lind Hall 400 
10:45a11:15a  Coffee break  Lind Hall 400  
2:30p3:30p  Math 8994: Topics in classical and
quantum mechanics Electronic structure calculations and molecular simulation: A mathematical initiation  Eric Cances (CERMICS) Claude Le Bris (CERMICS)  Lind Hall 305 
11:15a12:15p  Two stable methods for multiple unstable solutions to semilinear variational elliptic systems  Xianjin Chen (University of Minnesota)  Lind Hall 305  PS 
10:45a11:15a  Coffee break  Lind Hall 400  
2:30p3:30p  Math 8994: Topics in classical and
quantum mechanics Electronic structure calculations and molecular  Eric Cances (CERMICS) Claude Le Bris (CERMICS)  Lind Hall 305 
10:45a11:15a  Coffee break  Lind Hall 400  
11:15a12:15p  Yoichiro Mori,
University of Minnesota A threedimensional model of cellular electrical activity  Vincent Hall 570  AMS 
All Day  The PhysicsChemistry Viewpoint  T9.2627.08  
8:15a8:45a  Coffee and registration  EE/CS 3176  T9.2627.08  
8:50a9:00a  Welcome  Fadil Santosa (University of Minnesota)  T9.2627.08  
9:00a10:30a  Introduction to quantum mechanics  Alexander V. Nemukhin (Moscow State University)  EE/CS 3180  T9.2627.08 
10:30a11:00a  Break  EE/CS 3176  T9.2627.08  
11:00a12:00p  Mathematical modeling of electronic structures  Eric Cances (CERMICS)  EE/CS 3180  T9.2627.08 
12:00p2:00p  Lunch  T9.2627.08  
2:00p3:00p  Wave function methods in chemistry  Lyudmila V. Slipchenko (Iowa State University)  EE/CS 3180  T9.2627.08 
3:00p3:30p  Coupledcluster and equationofmotion approaches to electron correlation  Anna Krylov (University of Southern California)  EE/CS 3180  T9.2627.08 
3:30p4:00p  Break  EE/CS 3176  T9.2627.08  
4:00p5:00p  Algorithms and computational aspects of DFT calculations Part I  Juan C. Meza (Lawrence Berkeley National Laboratory)  EE/CS 3180  T9.2627.08 
5:00p5:15p  Group photo  T9.2627.08 
All Day  Mathematical and Computational Issues  T9.2627.08  
9:00a9:30a  Coffee  EE/CS 3176  T9.2627.08  
9:30a10:30a  Physics of density functional theory (parts I and II)  John P. Perdew (Tulane University)  EE/CS 3180  T9.2627.08 
10:30a11:00a  Break  EE/CS 3176  T9.2627.08  
11:00a12:00p  Mathematical aspects of density functional theory  Eric Cances (CERMICS)  EE/CS 3180  T9.2627.08 
12:00p2:00p  Lunch  T9.2627.08  
2:00p3:00p  Physics of density functional theory (part II)  John P. Perdew (Tulane University)  EE/CS 3180  T9.2627.08 
3:00p3:30p  Break  EE/CS 3180  T9.2627.08  
3:30p4:30p  Algorithms and computational aspects of DFT calculations part II  Juan C. Meza (Lawrence Berkeley National Laboratory)  EE/CS 3180  T9.2627.08 
All Day  9:00a9:50am Wavefunction Theory Session (continued)
10:20am Density Functional Theory for Physics and Chemistry Session
 W9.2910.3.08  
8:30a9:00a  Coffee  EE/CS 3176  W9.2910.3.08  
9:00a9:50a  Tractable valence space models for strong electron correlations  Martin HeadGordon (University of California, Berkeley)  EE/CS 3180  W9.2910.3.08 
9:50a10:20a  Coffee  EE/CS 3176  W9.2910.3.08  
10:20a11:10a  Reconnecting wavefunction and densityfunctional theory  Kieron J. Burke (University of California, Irvine)  EE/CS 3180  W9.2910.3.08 
11:15a12:05p  The role of nonlocal exchange in density functionals  Gustavo E. Scuseria (Rice University)  EE/CS 3180  W9.2910.3.08 
12:05p2:00p  Lunch  W9.2910.3.08  
2:00p2:50p  On exact relations in DFT  Melvyn P. Levy (Duke University)  EE/CS 3180  W9.2910.3.08 
2:50p3:20p  Coffee  EE/CS 3176  W9.2910.3.08  
3:20p3:50p  NSF CHEDMRDMS SOLAR energy initiative  Henry A. Warchall (National Science Foundation)  EE/CS 3180  W9.2910.3.08 
3:50p4:40p  Van der Waals interactions and densityfunctional theory  Axel D. Becke (Dalhousie University)  EE/CS 3180  W9.2910.3.08 
4:40p5:20p  Second chances: The chair of the day will deliver a 30 minutes overview of the field followed by a discussion.  David J. Tozer (University of Durham)  EE/CS 3180  W9.2910.3.08 
All Day  9:00am12:05pm Density Functional Theory for Physics and Chemistry Session (continued)
2:00pm DFT Math Session  W9.2910.3.08  
8:30a9:00a  Coffee  EE/CS 3176  W9.2910.3.08  
9:00a9:50a  TBA  Eberhard K. U. Gross (Freie Universität Berlin)  EE/CS 3180  W9.2910.3.08 
9:50a10:20a  Coffee  EE/CS 3176  W9.2910.3.08  
10:20a11:10a  Van der Waals density functional: theory, implementations, and applications  David Langreth (Rutgers University)  EE/CS 3180  W9.2910.3.08 
11:15a12:05p  New density functionals with broad applicability for thermochemistry, thermochemical kinetics, noncovalent interactions, transition metals, and spectroscopy  Donald G. Truhlar (University of Minnesota)  EE/CS 3180  W9.2910.3.08 
12:05p2:00p  Lunch  W9.2910.3.08  
2:00p2:50p  Open mathematical issues in quantum chemistry: a personal perspective  Claude Le Bris (CERMICS)  EE/CS 3180  W9.2910.3.08 
2:50p3:20p  Coffee  EE/CS 3176  W9.2910.3.08  
3:20p4:10p  Exact embedding of local defects in crystals  Mathieu Lewin (Université de CergyPontoise)  EE/CS 3180  W9.2910.3.08 
All Day 
9:00am11:55am DFT Math Session (continued)
Chair: Heinz Siedentop (LudwigMaximiliansUniversität München) 2:00pm Algorithms Session  W9.2910.3.08  
8:30a9:00a  Coffee  EE/CS 3176  W9.2910.3.08  
9:00a9:50a  A linear scaling subspace iteration algorithm with optimally localized nonorthogonal wave functions for KohnSham density functional theory  Carlos J. GarciaCervera (University of California, Santa Barbara)  EE/CS 3180  W9.2910.3.08 
9:50a10:20a  Coffee  EE/CS 3176  W9.2910.3.08  
10:20a11:10a  Construction of exponentially localized Wannier functions  Gianluca Panati (Università di Roma "La Sapienza")  EE/CS 3180  W9.2910.3.08 
11:15a11:55a  Second chances: The chair of the day will deliver a 30 minutes overview of the field followed by a discussion.  Heinz Siedentop (LudwigMaximiliansUniversität München)  EE/CS 3180  W9.2910.3.08 
11:55a2:00p  Lunch  W9.2910.3.08  
2:00p2:50p  Mathematical and algorithmic challenges in the simulation of electronic structure and dynamics on quantum computers  Alán AspuruGuzik (Harvard University)  EE/CS 3180  W9.2910.3.08 
2:50p3:20p  Coffee  EE/CS 3176  W9.2910.3.08  
3:20p4:10p  Augmented basis sets in finite cluster DFT  James W. Davenport (Brookhaven National Laboratory)  EE/CS 3180  W9.2910.3.08 
6:30p8:30p  Workshop dinner at Caspian Bistro  Caspian Bistro 2418 University Ave SE Minneapolis, MN 55414 6126231133 
W9.2910.3.08 
All Day  Algorithms Session (continued) Chair: François Gygi (University of California, Davis)  W9.2910.3.08  
8:30a9:00a  Coffee  EE/CS 3176  W9.2910.3.08  
9:00a9:50a  Firstprinciples molecular dynamics for petascale computers  François Gygi (University of California, Davis)  EE/CS 3180  W9.2910.3.08 
9:50a10:20a  Coffee  EE/CS 3176  W9.2910.3.08  
10:20a11:10a  Modern optimization tools and electronic structure calculations  José Mario Martínez (State University of Campinas (UNICAMP))  EE/CS 3180  W9.2910.3.08 
11:15a12:05p  Partitionofunity finiteelement approach for large, accurate ab initio electronic structure calculations  John E. Pask (Lawrence Livermore National Laboratory)  EE/CS 3180  W9.2910.3.08 
12:05p1:45p  Lunch  W9.2910.3.08  
1:25p2:25p  Dealing with stiffness in lowMach number flows  Caroline GattiBono (Lawrence Livermore National Laboratory)  Vincent Hall 570  IPS 
1:45p2:35p  A direct constrained minimization algorithm for solving the KohnSham equations  Chao Yang (Lawrence Berkeley National Laboratory)  EE/CS 3180  W9.2910.3.08 
2:35p3:05p  Coffee  EE/CS 3176  W9.2910.3.08  
3:05p3:45p  Second chances: The chair of the day will deliver a 30 minutes overview of the field followed by a discussion.  François Gygi (University of California, Davis)  EE/CS 3180  W9.2910.3.08 
3:45p3:55p  Closing remark  EE/CS 3180  W9.2910.3.08 
Event Legend: 

AMS  Applied Mathematics Seminar 
IPS  Industrial Problems Seminar 
PS  IMA Postdoc Seminar 
T9.2627.08  Mathematical and Computational Approaches to Quantum Chemistry 
W9.2910.3.08  Mathematical and Algorithmic Challenges in Electronic Structure Theory 
Alán AspuruGuzik (Harvard University)  Mathematical and algorithmic challenges in the simulation of electronic structure and dynamics on quantum computers 
Abstract: The exact simulation of quantum mechanical systems on classical computers generally scales exponentially with the size of the system N. Using quantum computers, the computational resources required to carry out the simulation are polynomial. Our group has been working in the development and characterization of quantum computational algorithms for the simulation of chemical systems. We will give a tutorial on our algorithms for the simulation of molecular electronic structure, molecular properties and quantum dynamics, and will discuss the opportunities, open questions and challenges in the field of simulation of physical systems using quantum computers or dedicated quantum devices.  
Rodney J. Bartlett (University of Florida)  Second chances: Some problems for mathematicians in quantum chemistry 
Abstract: No Abstract  
Axel D. Becke (Dalhousie University)  Van der Waals interactions and densityfunctional theory 
Abstract: The application of conventional GGA, and metaGGA, density functionals to van der Waals complexes is fraught with difficulties. Conventional functionals do not contain the physics of the dispersion interaction. To make matters worse, the exchange part alone can yield anything from severe over “binding” to severe over repulsion depending on the choice of functional. We rectify these problems by a) adding a dispersion term with nonempirical C6, C8, and C10 dispersion coefficients (the BeckeJohnson dispersion model), b) selecting a GGA exchange functional (PW86, also nonempirical) that gives excellent agreement with exact HartreeFock exchange repulsion curves. The result is a simple GGA+dispersion theory giving excellent noblegas pair interaction energies for He through Kr with only two adjustable parameters in the dispersion cutoff.  
Bastiaan J. Braams (Emory University)  Fulldimensional potential energy surfaces for small molecules 
Abstract: Studies of molecular dynamics and molecular spectroscopy generally start from the BornOppenheimer approximation and require some form of analytical potential energy surface fitted to ab initio electronic structure calculations. We have used computational invariant theory and the MAGMA computer algebra system as an aid to develop representations for the potential energy and dipole moment surfaces that are fully invariant under permutations of like nuclei. We express the potential energy surface in terms of internuclear distances using basis functions that are manifestly invariant. A dipole moment is represented with use of effective charges at positions of the nuclei, which must transform as a covariant, rather than as an invariant, under permutations of like nuclei. Malonaldehyde (CHOHCHCHO) provides an illustrative application. The associated molecular permutational symmmetry group is of order 288 (4!3!2!) and the use of full permutational symmetry makes it possible to obtain a compact representation for the surface.  
Felipe Alfonso Bulat (Duke University)  Contact geometry and conductance of crossed nanotube junctions under pressure 
Abstract: We explored the relative stability, structure, and conductance of crossed nanotube junctions with dispersion corrected density functional theory. We found that the most stable junction geometry, not studied before, displays the smallest conductance. While the conductance increases as force is applied, it levels off very rapidly. This behavior contrasts with a less stable junction geometry that show steady increase of the conductance as force is applied. Electromechanical sensing devices based on this effect should exploit the conductance changes close to equilibrium.  
Kieron J. Burke (University of California, Irvine)  Reconnecting wavefunction and densityfunctional theory 
Abstract: Recent work in my group has focussed on the semiclassical origins of density functional theory, and how much of modern DFT can be understood in these terms, including the limitations of present approximations. I will discuss this in detail for model systems, describing a method that avoids DFT altogether. This leads to a grand algorithmic challenge, whose solution could revolutionize electronic structure calculations, by allowing much larger numbers of electrons to be tackled.  
Eric Cances (CERMICS)  Mathematical aspects of density functional theory 
Abstract: No Abstract  
Eric Cances (CERMICS)  Mathematical modeling of electronic structures 
Abstract: Quantum Chemistry aims at understanding the properties of matter through the modelling of its behaviour at a subatomic scale, where matter is described as an assembly of nuclei and electrons. At this scale, the equation that rules the interactions between these constitutive elements is the Schrdinger equation. It can be considered (except in few special cases notably those involving relativistic phenomena or nuclear reactions) as a universal model for at least three reasons. First it contains all the physical information of the system under consideration so that any of the properties of this system can be deduced in theory from the Schrdinger equation associated to it. Second, the Schrdinger equation does not involve any empirical parameter, except some fundamental constants of Physics (the Planck constant, the mass and charge of the electron, ...); it can thus be written for any kind of molecular system provided its chemical composition, in terms of natures of nuclei and number of electrons, is known. Third, this model enjoys remarkable predictive capabilities, as confirmed by comparisons with a large amount of experimental data of various types. Unfortunately, the Schrödinger equation cannot be directly simulated, except for very small chemical systems. It indeed reads as a timedependent 3(M+N)dimensional partial differential equation, where M is the number of nuclei and N the number of the electrons in the system under consideration. On the basis of asymptotic and semiclassical limit arguments, it is however often possible to approximate the Schrdinger dynamics by the socalled BornOppenheimer dynamics, in which nuclei behave as classical pointlike particles. The internuclei (or interatomic) potential can be computed ab initio, by solving the timeindependent electronic Schrödinger equation. The latter equation is a 3Ndimensional partial differential equation (it is in fact a spectral problem), for which several approximation methods are available. The main of them are the wavefunction methods and the Density Functional Theory (DFT). In my first lecture (Mathematical modelling of electronic structures), I will present the mathematical properties of the timeindependent electronic Schrödinger equation, and show how to construct variational approximations of this equation, in the framework of wavefunction methods. I will mainly deal with the HartreeFock approximation; more advanced wavefunction methods will then be presented in the lectures by L. Slipchenko and A. Krylov. In my second lecture (Mathematical aspects of density functional theory), I will examine the mathematical foundations of DFT. I will compare the constrainedsearch approach proposed by Levy and involving pure states, with the one proposed by Lieb and involving mixed states. These two approaches lead to KohnSham and extended KohnSham models respectively. I will then review the mathematical properties of the KohnSham LDA and GGA models (corresponding to the first two rungs of the ladder of approximations previously presented by J. Perdew). Lastly, I will introduce the concept of bulk (or thermodynamic) limit, which allows one to rigorously derive DFT models for the condensed phase from molecular DFT models by letting the number of nuclei and electrons go to infinity in an appropriate way.  
Eric Cances (CERMICS), Claude Le Bris (CERMICS)  Math 8994: Topics in classical and
quantum mechanics Electronic structure calculations and molecular simulation: A mathematical initiation 
Abstract: Meeting time: Mondays and Wednesdays 2:30 ‐ 3:30 pm Room 305 Lind Hall. The course will present the basics of the quantum theory commonly used in computational chemistry for electronic structure calculations, and the basics of molecular dynamics simulations. The perspective is definitely mathematical. After the presentation of the models, the mathematical properties will be examined. The state of the art of the mathematical knowledge will be mentioned. Numerical analysis and scientific computing questions will also be thoroughly investigated. The course is intended for students and researchers with a solid mathematical background in mathematical analysis and numerical analysis. Familiarity with the models in molecular simulation in the broad sense is not needed. The purpose of the course to introduce the audience to the field. This is a 1‐3 credit course offered through the School of Mathematics. Non‐student participants are welcome to audit without registering. Note that no particular knowledge of quantum mechanics or classical mechanics will be necessary: the basic elements will be presented. For additional information and course registration, please contact: Markus Keel (keel@math.umn.edu).  
Arindam Chakraborty (Pennsylvania State University)  Development of explicitly correlated HartreeFock and multicomponent density functional theory for capturing electronproton correlation 
Abstract: Recent advances in treating electrons and nuclei (typically protons) quantum mechanically without the BornOppenheimer approximation using nuclearelectronic orbital (NEO) method and multicomponent density functional theory (MCDFT) is presented. Electronproton dynamical correlation is highly significant because of the attractive electrostatic interaction between the electron and the proton. Inadequate treatment of electronproton correlation produces nuclear densities that are too localized, resulting in abnormally high stretching frequencies, as well as inaccuracies in thermally averaged geometries and isotope effects. To address this problem, an explicitly correlated HartreeFock (NEOXCHF) scheme has been formulated to include explicit electronproton correlation directly into the nuclearelectronic orbital selfconsistentfield framework. This approach is based on a general ansatz for the nuclearelectronic wavefunction in which explicit dependence on the electronproton distance is incorporated into the total wavefunction using Gaussiantype geminal functions. A multicomponent density functional theory (MCDFT) has also been formulated by developing electronproton functionals based on the explicitly correlated ansatz for the nuclearelectronic wavefunction. Benchmark calculations illustrate that these new methods significantly improve the description of the nuclear densities, thereby leading to more accurate hydrogen vibrational frequencies and vibrationally averaged geometries.  
Xianjin Chen (University of Minnesota)  Two stable methods for multiple unstable solutions to semilinear variational elliptic systems 
Abstract: Exhibiting many novel new phenomena that are not present in the single equation case, systems are much more interesting in many applications. Motivated by the growing experimental observations and studies of various nonlinear vector phenomena (e.g., spatial vector solitons) arising in diverse physical contexts (e.g., condensed matter physics, nonlinear optics, etc), the speaker will give an overview of some computational theory and methods for finding multiple unstable solutions (e.g., saddle points) to three types of nonlinear variational elliptic systems: cooperative, noncooperative, and Hamiltonian. In particular, two local characterizations of multiple unstable solutions to variational elliptic systems as well as two stable methods (called the local minorthogonal method and the local minmaxorthogonal method) for finding saddle points of finite or infinite Morse index will be presented. Finally, both methods were applied to solve elliptic systems of those three types mentioned for multiple unstable solutions.  
Aron J. Cohen (Duke University)  Insights into current limitations of density functional theory 
Abstract: Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.  
James W. Davenport (Brookhaven National Laboratory)  Augmented basis sets in finite cluster DFT 
Abstract: Density functional theory provides a systematic approach to the electronic structure of atoms, molecules and solids. It requires the repeated solution of single particle Schrodinger equations in a self consistent loop. Most techniques involve some sort of basis set, the most common ones being plane waves or Gaussians. In crystalline materials the most accurate solutions involve augmented basis sets. These combine numerical solutions of the Schrodinger equation in regions near the atomic nucleii with so called ‘tail functions’ in more distant regions. In the linear augmented plane wave (LAPW) method the tail functions are plane waves. This formulation has been incorporated into the WIEN2k code. With the current interest in nanoscale clusters, biomolecules, and other finite systems it is desirable to have a comparably accurate method for these. While it is always possible to build supercells, it is often convenient to have completely localized functions which eliminate interaction between periodic images. We recently proposed a finite cluster version of the linear augmented Slatertype orbital (LASTO) method [1]. STO’s have the correct behavior at large distances and possess an addition theorem – they can be reexpanded about other sites with analytic coefficients. We solve the Poisson equation by replacing the spherical part of the density near the nucleii with a smooth pseudodensity. The full potential, including the nonsphrical piece is then solved on a grid. Examples of small clusters and comparison with the Gaussian based program NWChem will be given. [1] K. S. Kang, J. W. Davenport, J. Glimm, D. E. Keyes, and M. McGuigan, submitted to J. Computational Chemistry.  
Ajitha Devarajan (Iowa State University)  Timedependent relativistic density functional theory for complex linear response based on the zeroth order regular approximation 
Abstract: Joint work with Alexander Gaenko and Jochen Autschbach. We develop a timedependence quasirelativistic density functional ther based on the ZORA approximation for computing frequency dependent linear response of molecules. Density fitting was used for the calculation of complex components of the frequency dependent dipoledipole polarizability. CPKS equations based on 2componenent ZORA response were derived. Using damping techniques excitation energy corresponding to the poles of the polarizability curves were calculated. We present the results of the calculations of complex dipoledipole polarizability, of two and three dimensional gold clusters, and absorption spectra of heavy metal oxides.  
Ajitha Devarajan (Iowa State University), Alexander Gaenko (Iowa State University), Mark R. Hoffmann (University of North Dakota), Roland Lindh (Lund University)  Relativistic GVVPT2 via MolcasUNDMol tandem 
Abstract: We have implemented relativisitic GVVPT2 using DKH integrals and ANORCC basis sets from Molcas package. It is done by developing an interface code accessing and transforming one and twoelectron integral array, making it available for any method implemented within the UNDMol package. The relativistic GVVPT2 is applied to calculations of ground and excited states potential energy curves of TiC and CrH.  
Kadir Diri (University of Southern California)  Effects of hyperconjugation on the ionization energy of 1hydroxyethyl radical 
Abstract: Spectroscopic studies of the hydroxymethyl and 1hydroxyethyl radicals have found an unusually large difference in their ionization energies (IE). The anticipated decrease in the IE of the latter radical due to its larger size does not fully account for the experimentally observed difference of 0.92 eV. Here we investigated the problem with the aid of electronic structure calculations. We found that the large drop in the IE of 1hydroxyethyl radical is a result of the combined effects of the destabilization of its highest occupied molecular orbital and the stabilization of the corresponding cation due to hyperconjugation. This qualitative explanation agrees with a simple Huckellike approach and is also consistent with Natural Bond Orbital calculation results.  
Mituhiro Fukuda (Tokyo Institute of Technology)  The reduced density matrix method: Applications of the T2' Nrepresentability condition and development of accurate semidefinite solver 
Abstract: We are interested in realizing the variational calculation with the 2order Reduced Density Matrix (2RDM) for fermionic systems. The known necessary Nrepresentability conditions P, Q, G, T1, and T2' are imposed, resulting in an optimization problem called semidefinite programming (SDP) problem. The ground state energies for various small atoms and molecules were calculated. Additionally, we show some results of the onedimensional Hubbard model for high correlation limit using multiple precision arithmetic version of the solver.  
Carlos J. GarciaCervera (University of California, Santa Barbara)  A linear scaling subspace iteration algorithm with optimally localized nonorthogonal wave functions for KohnSham density functional theory 
Abstract: We present a new linear scaling method for electronic structure computations in the context of KohnSham density functional theory (DFT). The method is based on a subspace iteration, and takes advantage of the nonorthogonal formulation of the KohnSham functional, and the improved localization properties of nonorthogonal wave functions. We demonstrate the efficiency of the algorithm for practical applications by performing fully threedimensional computations of the electronic density of alkane chains. This is joint work with Jianfeng Lu, Yulin Xuan, and Weinan E, at Princeton University.  
Caroline GattiBono (Lawrence Livermore National Laboratory)  Dealing with stiffness in lowMach number flows 
Abstract: Numerical simulation of lowMach number flows presents challenges because of the stiffness introduced by the disparity of time scales between acoustic and convective motions. In particular, the acoustic, highspeed modes often contain little energy but determine the time step for explicit schemes through the CFL condition. A natural idea is therefore to separate the acoustic modes from the rest of the solution and to treat them implicitly, while the advective motions are treated explicitly or semiimplicitly. In this talk, we present a numerical allspeed algorithm that respects lowMach number asymptotics but is suitable for any Mach number. We use a splitting method based on a Hodge/Helmholtz decomposition of the velocities to separate the fast acoustic dynamics from the slower anelastic dynamics. The acoustic waves are treated implicitly, while the advection is treated semiimplicitly. The splitting mechanism is demonstrated on two applications. The first application is a combustive flow, where Euler equations are completed by an enthalpy evolution equation. Then, we present a stratified atmospheric flow where the presence of gravity waves adds one more degree of complexity. Benchmark results are presented that compare well with the literature.  
Peter M.W. Gill (Australian National University)  Coulomb resolution and lowrank approximations 
Abstract: The Resolution of the Identity (RI) is widely used in manybody algorithms. It expresses the completeness of a set of functions that possess the familiar orthonormality property. In the first part of my lecture, I will discuss functions that possess an analogous property called Coulomborthonormality and which permit us to resolve the twoparticle Coulomb operator into a sum of products of oneparticle functions. Connections to Cholesky decomposition and Kroneckerproduct approximation will be made. In the second part of the lecture, I will present and discuss numerical applications of Coulomb resolution in the context of electronic structure theory.  
Bella Grigorenko (M.V. Lomonosov Moscow State University)  Modeling properties of the chromophore from the green fluorescent protein 
Abstract: The green fluorescent protein (GFP) is widely used in biochemical and medical studies as a biomarker in living cells. Modeling properties of GFP is an essential step in the efforts to enhance efficiency of this in vivo marker and to expand the area of its applications. We apply the methods of electronic structure calculations, including the quantum chemistry methods and the combined quantum mechanical – molecular mechanical (QM/MM) approaches, to describe the structure, spectra and transformations of the GFP chromophore, 4hydroxybenzylideneimidazolinone, in the gas phase, solutions and in the protein matrix. We compare the results of calculations for the cistrans chromophore isomerization in the ground electronic state in the gas phase by using the DFT approach PBE0/631+G** and the CASSCF(12,11)/ccpVDZ approximation. The energy profiles computed with both methods are markedly different in the vicinity of the saddle point. The isomerization paths computed in the QM/MM approach for the chromophore buried inside the water cluster show that the CASSCF results are better consistent with the experimental observations than the DFT findings. We also report the results of QM/MM calculations with the DFT approximations in the QM subsystem for the geometry configurations of the chromophore binding pocket inside the protein by assuming various protonation states of the chromophore unit, anionic, neutral, zwitterionic, cationic. These structures are employed for calculations of the photoexcitation pathways in GFP.  
François Gygi (University of California, Davis)  Firstprinciples molecular dynamics for petascale computers 
Abstract: Firstprinciples molecular dynamics (FPMD) is a simulation method that combines molecular dynamics with the accuracy of a quantum mechanical description of electronic structure. It is increasingly used to address problems of structure determination, statistical mechanics, and electronic structure of solids, liquids and nanoparticles. The high computational cost of this approach makes it a good candidate for use on largescale computers. In order to achieve high performance on terascale and petascale computers, current FPMD algorithms have to be reexamined and redesigned. We present new, largescale parallel algorithms developed for FPMD simulations on computers including O(10^{3}) to O(10^{4}) CPUs. Examples include the problem of simultaneous diagonalization of symmetric matrices used in the calculation of Maximally Localized Wannier Functions (MLWFs), and the Orthogonal Procrustes problem that arises in the context of BornOppenheimer molecular dynamics simulations. Supported by NSFOCI PetaApps through grant 0749217.  
Andreas Görling (FriedrichAlexanderUniversität ErlangenNürnberg)  Orbital dependent functionals in DFT, Optimized effective potential methods 
Abstract: A new generation of densityfunctional methods is based on orbitaldependent funtionals. With orbitaldependent functionals longstanding problems like the occurence of unphysical Coulomb selfinteractions or the qualitatively wrong description of chargetransfer excitation in timedependent densityfunctional theory can be solved. Orbitaldependent functionals indeed may represent the future of densityfunctional theory. In oder to determine exchangecorrelation potentials corresponding to orbitaldependent energy functionals, however, it is necessary to solve a numerically very demanding integral equation with the optimized effective potential (OEP) method. Methods to handle this integral equation thus are required for the further development of densityfunctional methods. The numerical stability of the OEP integral equation is investigated and method to solve it are presented.  
George A. Hagedorn (Virginia Polytechnic Institute and State University), Mark S. Herman (University of Minnesota)  Does MollerPlesset perturbation theory converge? A Look at twoelectron systems 
Abstract: We study convergence or divergence of the Moller–Plesset perturbation series for systems with two electrons and a single nucleus of charge Z > 0. This question is essentially to determine if the radius of convergence of a power series in the complex perturbation parameter lambda is greater than 1. We examine a simple onedimensional model with delta functions in place of Coulomb potentials and the realistic threedimensional model. For each model, we show rigorously that if the nuclear charge Z is sufficiently large, there are no singularities for real values of lambda between 1 and 1. Using a finite difference scheme, we present numerical results for the delta function model.  
Martin HeadGordon (University of California, Berkeley)  Tractable valence space models for strong electron correlations 
Abstract: Wave functionbased quantum chemistry has two traditional lines of development – one based on molecular orbitals (MO's), and the other on valence bond (VB) theory. Both offer advantages and disadvantages for the challenging problem of describing strong correlations, such as the breaking of chemical bonds, or the lowspin (antiferromagnetic) coupling of electrons on different centers. Within MO methods, strong correlations can be viewed as those arising within a valence orbital active space. One reasonable definition of such a space is to supply one correlating orbital for each valence occupied orbital. Exact solution of the Schrodinger equation in this space is exponentially difficult with its size, and therefore approximations are imperative. The most common workaround is to truncate the number of orbitals defining the active space, and then solve the truncated problem, as is done in CASSCF. An important alternative is to systematically approximate the Schrödinger equation in the full valence space, for example by using coupled cluster theory ideas. I shall discuss progress in this direction. Within spincoupled VB theory, the target wave function consists of a set of nonorthogonal orbitals, one for each valence electron, that are spincoupled together into a state of the desired overall spinmultiplicity. The number of active orbitals is identical with the valence space MO problem discussed above, though the problem is not identical. Exact solution of the VB problem is exponentially difficult with molecular size, and therefore approximations are imperative. Again, the most common approach is to seek the exact solution in a truncated valence orbital space, where other orbitals are simply treated in meanfield. It is possible, however, to also consider approximations that do not truncate the space, but rather reduce the complexity. A new way of doing this will be introduced and contrasted with the MObased approaches.  
Mark S. Herman (University of Minnesota)  BornOppenheimer corrections near a RennerTeller crossing 
Abstract: We perform a rigorous mathematical analysis of the bending modes of a linear triatomic molecule that exhibits the RennerTeller effect. Assuming the potentials are smooth, we prove that the wave functions and energy levels have asymptotic expansions in powers of epsilon, where the fourth power of epsilon is the ratio of an electron mass to the mass of a nucleus. To prove the validity of the expansion, we must prove various properties of the leading order equations and their solutions. The leading order eigenvalue problem is analyzed in terms of a parameter b, which is equivalent to the parameter originally used by Renner. Perturbation theory and finite difference calculations suggest that there is a crossing involving the ground bending vibrational state near b=0.925. The crossing involves two states with different degeneracy.  
Mark R. Hoffmann (University of North Dakota)  A fast algorithm for generalized Van Vleck perturbation theory 
Abstract: A recent algorithmic revision of second order Generalized van Vleck perturbation theory (GVVPT2) has proven to make the method efficacious for many challenging molecular systems. 1 An extension to third order (GVVPT3) has been demonstrated to be a close approximation to multireference configuration interaction including single and double excitations (MRCISD). 2 To improve the computing efficiency, new GVVPT codes have been developed to take advantage of recently implemented configurationdriven configuration interaction (CI) with unitary group approach (UGA).  
Olexandr Isayev (Jackson State University)  Toward reallife petascale applications: Experience at ERDC 
Abstract: Joint work with Jerzy Leszczynski, Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson MS and Leonid Gorb, US Army ERDC, Vicksburg, MS. With the June announcement that RoadRunner supercomputer is the first system to reach the petaflop level, the HPC community is entering a realm of unprecedented computing power. More petascale computing systems will soon be available to the scientific community. Recent studies in the productivity of HPC platforms point to better software as a key enabler to science on these systems. The combination of computationally demanding electronic structure methods with molecular dynamics is highly dependent on highperformance computing resources. The availability of such applications constitutes a big opportunity to evaluate both capabilities and limits of any HPC system and software application within the framework of a reallife feasibility study. The performance of benchmarks from the AIMD and hybrid QM/MM simulations on two high performance computing platforms will be discussed. Looking toward maximizing the computational time/performance ratio, we analyzed performance data for the Cray XT3/XT4 architectures available at ERDC.  
Erin R. Johnson (Duke University)  Delocalization errors in density functionals and implications for maingroup thermochemistry 
Abstract: The difficultly of approximate density functionals in describing the energetics of DielsAlder reactions and dimerization of aluminum complexes is analyzed. Both of these reaction classes involve formation of cyclic or bicyclic products, which are found to be underbound by the majority of functionals considered. We present a consistent view of these results from the perspective of delocalization error. This error causes approximate functionals give too low energy for delocalized densities or too high energy for localized densities, as in the cyclic and bicyclic reaction products. This interpretation allows us to understand better a wide range of errors in maingroup thermochemistry obtained with popular density functionals. In general, functionals with minimal delocalization error should be used for theoretical studies of reactions where there is a loss of extended conjugation or formation of highly branched, cyclic, and cagelike molecules.  
Rollin A. King (Bethel University)  A benchmark evaluation of spincomponent scaled MP2 on the ethylene dimer potential energy surface 
Abstract: The bimolecular interaction potentials for various configurations of the ethylene dimer computed with coupledcluster and spincomponent scaled MP2 are reported. Of particular interest is any bias for particular orientations of the sigma and pibonds introduced by the scaling of correlation components.  
Karol Kowalski (Pacific Northwest National Laboratory)  Coupled cluster approaches for modeling large molecular systems in various environments 
Abstract: Joint work with Marat Valiev, Niri Govind, PengDong Fan, W.A. de Jong (William R Wiley Environmental Molecular Sciences Laboratory and Chemical Sciences Division, Pacific Northwest National Laboratory P.O. Box 999, MS K196, Richland, WA 99352) and Jeff R. Hammond (The University of Chicago). The coupledcluster (CC) methodology has become a leading formalism not only in gasphase calculations but also in modeling systems for which the inclusion of the surrounding environment is critical for a comprehensive understanding of complex photochemical reactions. At the same time it has been proven that highlevel CC formalisms are capable of providing highly adequate characterization of excitation energies and excitedstate potential energy surfaces. With the ever increasing power of computer platforms and highly scalable codes, very accurate QM/MM calculations for large molecules (defining the quantum region) can be routinely performed in the foreseeable future even with iterative methods accounting for the effect of triples ( CCSDTn/EOMCCSDTn). We will discuss several components of recently developed and implemented CC methodologies in NWChem. This includes: (1) Novel iterative/noniterative methods accounting for the effect of triply excited configurations, (2) Massively parallel implementations of the CC theories based on the manifold of singly and doubly excited configurations. Several examples will illustrate how these approaches can be used in multiscale QM/MM framework.  
Karol Kowalski (Pacific Northwest National Laboratory)  Parallel implementation of coupled cluster methods in NWChem 
Abstract: Over the last decade the coupledcluster (CC) methodology played a dominant role in highly accurate predictions of electronic structure. For this reason, the need for more efficient parallel implementations is obvious. Currently, the existing NWChem implementation can scale across thousand of CPUs and can be used in correlating 250 electrons. Additionally, the CC codes can be used as a quantum mechanical component of various multiscale approaches.  
Aliaksandr Krukau (Rice University)  Hybrid functionals with local range separation 
Abstract: Rangeseparated (screened) hybrid functionals provide a powerful strategy for incorporating nonlocal exact (HartreeFocktype) exchange into density functional theory. Existing implementations of range separation use a fixed, systemindependent screening parameter. Here, we propose a novel method that uses a positiondependent screening. These locally rangeseparated (LRS) hybrids add substantial flexibility for describing diverse electronic structures and satisfy a highdensity scaling constraint better than the fixed screening approximation does.  
Anna Krylov (University of Southern California)  Coupledcluster and equationofmotion approaches to electron correlation 
Abstract: Coupledcluster (CC) and equationofmotion coupledcluster (EOMCC) methods are the most reliable and versatile tools of electronic structure theory. The exponential CC ansatz ensures sizeextensivity. By increasing the excitation level, systematic approximations approaching the exact manybody solution are possible. EOM extends the CC methodology (applicable to the wave functions dominated by a single Slater determinant) to the openshell and electronically excited species with multiconfigurational wavefunctions. The lecture will present an overview of CC and EOMCC methods and highlight their important formal properties. Suggested reading: 1. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular electronic structure theory; Wiley & Sons, 2000. 2. A. I. Krylov, Equationofmotion coupledcluster methods for openshell and electronically excited species: The hitchhiker's guide to Fock space Ann. Rev. Phys. Chem. v. 59, 433 (2008). 3. D. Mukherjee and S. Pal, Use of cluster expansion methods in the openshell correlation problem, Adv. Quantum Chem. v. 20, 291 (1989). 4. R.J. Bartlett and J.F. Stanton, Applications of postHartreeFock methods: A tutorial, Rev. Comp. Chem. v. 5, 65 (1994).  
Anna Krylov (University of Southern California)  A noniterative perturbative triples correction for the spinflipping and spinconserving equationofmotion coupledcluster methods with single and double substitutions 
Abstract: Joint work with P.U. Manohar. A noniterative N7 triples correction for the equationofmotion coupledcluster wave functions with single and double substitutions (EOMCCSD) is presented. The correction is derived by second order perturbation treatment of the similaritytransformed CCSD Hamiltonian. The spinconserving variant of the correction is identical to the triples correction of Piecuch and coworkers [Mol. Phys. 104, 2149 (2006)] derived within methodofmoments framework and is not sizeintensive. The spinflip variant of the correction is sizeintensive. The performance of the correction is demonstrated by calculations of electronic excitation energies in methylene, nitrenium ion, cyclobutadiene, ortho, meta, and para benzynes, 1,2,3tridehydrobenzene, as well as CC bondbreaking in ethane. In all cases except cyclobutadiene, the absolute values of the correction for energy differences were 0.1 eV or less. In cyclobutadiene, the absolute values of the correction were as large as 0.4 eV. In most cases, the corrections reduced the errors against the benchmark values by about a factor of 2 to 3, the absolute errors being less 0.04 eV.  
David Langreth (Rutgers University)  Van der Waals density functional: theory, implementations, and applications 
Abstract: The van der Waals density functional of Dion, Rydberg, Schroder, Langreth, and Lundqvist [Phys. Rev. Lett. 92, 246401 (2004)] will be reviewed, discussing implementations and applications by our group and others. New results relevalent for hydrogen storage in metalorganic framework (MOF) materials, as well for the intercalation of drug molecules in DNA will be presented.  
Claude Le Bris (CERMICS)  Open mathematical issues in quantum chemistry: a personal perspective 
Abstract: I will overview some open mathematical questions related to the models and techniques of computational quantum chemistry. The talk is based upon a recent article coauthored with E. Cances and PL. Lions, and published in Nonlinearity, volume 21, T165T176, 2008.  
Claude Le Bris (CERMICS)  Colloquium: Some mathematical questions arising in polymeric fluid simulations 
Abstract: We review some recent mathematical contributions related to the modelling of polymeric flows. Modern simulations involve multiscale models that couple a kinetic description of the microstructure of the fluid with a macroscopic description of the flow. The former takes the form of a Fokker Planck equation while the latter is a nonNewtonian form of the incompressible NavierStokes equations. The wellposedness of such multiscale models will be first examined. Then some theoretical questions related to the existence of solutions to Fokker Planck type equations (or stochastic differential equations) with Sobolev regular coefficients will be addressed. Finally, some numerical issues and challenges will be mentioned. This talk is based upon a series of works incollaboration with B. Jourdain and T. Lelievre, and with PL. Lions.  
Melvyn P. Levy (Duke University)  On exact relations in DFT 
Abstract: A number of exact relations are briefly discussed in terms of present developments and goals in DFT. In addition, conjectured relations are presented.  
Mathieu Lewin (Université de CergyPontoise)  Exact embedding of local defects in crystals 
Abstract: By means of rigorous thermodynamic limit arguments, we derive a new variational model providing exact embedding of local defects in insulating or semiconducting crystals. A natural way to obtain variational discretizations of this model is to expand the perturbation of the periodic density matrix generated by the defect in a basis of precomputed maximally localized Wannier functions of the host crystal. This approach can be used within any semiempirical or Density Functional Theory framework. This is a joint work with Eric Cancès and Amélie Deleurence (Ecole Nationale des Ponts et Chaussées, France).  
Florence J. Lin (University of Southern California)  Quantal and classical geometric phases in molecules 
Abstract: The quantal geometric phase [13] in a BornOppenheimer
(adiabatic) electronic wavefunction is a net phase change for
nuclear motion over a closed path. Effects of the quantal
geometric phase have been observed in theoretical studies of
the vibrational spectra of cyclic trinitrogen (N_{3}) molecule [4,
5]. Making a classicalquantum correspondence [6] relates the
quantal geometric phase to a classical one for cyclic nuclear
motion in Nbody molecular dynamics. Each is described
differential geometrically as the holonomy of a connection [7],
physically in terms of the internal angular momentum, and with
examples. The classical geometric phase [8] is a net angle of
overall rotation in the centerofmass frame. A net rotation
of 20 degrees has been observed experimentally in a triatomic
photodissociation and a net overall rotation of 42 degrees has
been observed computationally in protein dynamics. The
Hamiltonian operator in a generalized BornOppenheimer
Schrodinger equation for the electronic wavefunction is related to a classical
Hamiltonian for Nbody molecular dynamics. Both the quantal
and classical geometric phases arise due to nonzero internal
angular momentum in Nbody molecular dynamics.
References: [1] C. A. Mead and D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979). [2] M. V. Berry, Proc. Royal Soc. London A 392, 45 (1984). [3] B. Simon, Phys. Rev. Lett. 51, 2167 (1983). [4] D. Babikov, B. K. Kendrick, P. Zhang, and K. Morokuma, J. Chem. Phys. 122, 044315 (2005). [5] D. Babikov, V. A. Mozhayskiy, and A. I. Krylov, J. Chem. Phys. 125, 084306 (2006). [6] F. J. Lin, Quantal and classical geometric phases, 2008. [7] J. E. Marsden, R. Montgomery, and T. Ratiu, Memoirs of the American Mathematical Society, Vol. 88, No. 436, American Mathematical Society, Providence, RI, 1990. [8] F. J. Lin, Discrete and Continuous Dynamical Systems, Supplement 2007, 655 (2007). 

Roland Lindh (Lund University)  Cholesky decomposition techniques in quantum chemical implementations 
Abstract: In this presentation I will give a review of the Cholesky Decomposition (CD) as it has been implemented in the MOLCAS program package. These examples will include conventional CD, as implemented for the HF, CASSCF, MP2, DFT, CASPT2 and CC methods, to the recent 1center CD approximation. In addition, the aCD abd acCD techniques for the onthefly generation of RI auxiliary basis functions will be discussed. Analytic CD gradients will be introduced for CDHF, CDDFT(pure and hybrid), and CDCASSCF. If time allows I will briefly discuss the use of CD technique for the fast evaluation of the exchange energy in CDHF through the use of CD localized orbitals.  
Gang Lu (California State University)  QCDFT: Quantum simulations of materials at micron scales and beyond 
Abstract: We present a novel multiscale modeling approach that can simulate multimillion atoms effectively via density functional theory. The method is based on the framework of the quasicontinuum (QC) approach with orbitalfree density functional theory (OFDFT) as its sole energetics formulation. The local QC part is formulated by the CauchyBorn hypothesis with OFDFT calculations for strain energy and stress. The nonlocal QC part is treated by an OFDFTbased embedding approach, which couples OFDFT nonlocal atoms to local region atoms. The method  QCDFT is applied to a nanoindentation study of an Al thin film, and the results are compared to a conventional QC approach. The results suggest that QCDFT represents a new direction for the quantum simulation of materials at length scales that are relevant to experiments.  
Russell Luke (University of Delaware), Laurence D. Marks (Northwestern University)  Robust mixing for abinitio quantum mechanical calculations 
Abstract: We study the general problem of mixing for abinitio quantummechanical problems. Guided by general mathematical principles and the underlying physics, we propose a multisecant form of Broyden's second method for solving the selfconsistent field equations of KohnSham density functional theory. The algorithm is robust, requires relatively little finetuning and appears to outperform the current state of the art, converging for cases that defeat many other methods. We compare our technique to the conventional methods for problems ranging from simple to nearly pathological.  
José Mario Martínez (State University of Campinas (UNICAMP))  Modern optimization tools and electronic structure calculations 
Abstract: Optimization concepts will be reviewed with an eye on their proved or potential application in Electronic Structure Calculations and other Chemical Physics problems. We will discuss the role of trustregion schemes, line searches, linearly and nonlinearly constrained optimization, Inexact Restoration and SQP methods and the type of convergence theories that may be useful in order to explain the practical behavior of the methods. Emphasis will be given on general principles instead of algorithmic details.  
Spiridoula Matsika (Temple University)  Conical intersections in quantum chemistry 
Abstract: In the quantum mechanical treatment of molecules we use the BornOppenheimer (adiabatic) approximation, in which the motion of nuclei and electrons is separated. In this approximation the coupling between different electronic states is neglected and nuclei move on a single electronic potential energy surface. Nevertheless, nonadiabatic processes where the coupling between different electronic states becomes large and important. These processes are facilitated by the close proximity of potential energy surfaces, and especially by the extreme case where the potential energy surfaces become degenerate forming conical intersections. Modeling nonadiabatic processes requires accurate calculation of electronic structure states and their coupling. Methods for calculating excited states, the nonadiabatic couplings and conical intersections will be discussed.  
Juan C. Meza (Lawrence Berkeley National Laboratory)  Algorithms and computational aspects of DFT calculations Part I 
Abstract: No Abstract  
Juan C. Meza (Lawrence Berkeley National Laboratory)  Algorithms and computational aspects of DFT calculations part II 
Abstract: No Abstract  
Paula MoriSánchez (Duke University)  The discontinuous nature of the exchangecorrelation functionalcritical for strongly correlated systems 
Abstract: Standard approximations for the exchangecorrelation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading to static correlation error. These two conditions are now unified for states with both fractional charge and fractional spin: the exact energy functional is a plane, linear along the fractional charge coordinate and constant along the fractional spin coordinate with a line of discontinuity at the integer. This sheds light on the nature of the derivative discontinuity and illustrates the need for a discontinuous functional of the orbitals or density. This is key for the application of DFT to strongly correlated systems.  
Alexander V. Nemukhin (Moscow State University)  Introduction to quantum mechanics 
Abstract: My task is to discuss the basic principles of Quantum Mechanics which are crucial for the electronic structure theory. The following topics will be covered: the correspondence principle which connects Classical Mechanics and Quantum Mechanics; the uncertainty principle and related questions; the superposition principle. We shall discuss the Hilbert space of wavefunctions, and the operators associated with the observables. We shall illustrate the theory by considering the properties of angular momentum (orbital and spin). The theory of hydrogen atom will constitute the important part of the lecture.  
Alexander V. Nemukhin (Moscow State University)  Calculations of free energy profiles with the quantum mechanical molecular mechanical (QM/MM) potential energy functions using DFT approximations in the QM subsystem 
Abstract: The quantum mechanical  molecular mechanical (QM/MM) potential energy functions are used in calculations of the potential of mean force (PMF) following the conventional molecular dynamics (MD) based procedure. Constant temperature MD simulations, in particular, allowing for rigidbody MD algorithms, are performed for the canonical (NVT) ensemble in conjunction with the NosePoincare thermostat. The umbrella sampling technique and the weighted histogram analysis method are applied for PMF calculations. Two versions of the QM/MM method, namely, the mechanically embedded cluster technique and the flexible effective fragment approach are considered for potential energy estimates. The QM subsystem can be described by various electronic structure approximations including the DFT and multiconfigurational CASSCF methods. Conventional force field parameters can be employed in the MM subsystem. The computer program utilizes the PC GAMESS (A. Granovsky) and TINKER (J. Ponder) molecular modeling packages. The first application considered the mechanisms of proton conduction in the gramicidin A ion channel. The chain of nine water molecules inside the channel constituted the QM part described by the B3LYP/631G* approximation. The peptide walls of the gramicidin channel and two clusters of 20 water molecules placed at both ends of the channel constituted the MM subsystem described by the AMBER force field parameters. For the energy consuming stage of the water file reorientation inside the channel we calculated the activation free energy barrier of 7.7 kcal/mol at 300K as compared to 6.5 kcal/mol in experimental studies.  
Gianluca Panati (Università di Roma "La Sapienza")  Construction of exponentially localized Wannier functions 
Abstract: The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display timereversal symmetry, settling a longstanding conjecture. The proof make use of geometric techniques, which also imply that Chern insulators cannot display exponentially localized Wannier functions. Finally, a new algorithm to explicitly construct the exponentially localized Wannier functions is exhibited.  
John E. Pask (Lawrence Livermore National Laboratory)  Partitionofunity finiteelement approach for large, accurate ab initio electronic structure calculations 
Abstract: Principle Collaborator: Natarajan Sukumar (University of California, Davis) Over the past few decades, the planewave (PW) pseudopotential method has established itself as the dominant method for large, accurate, densityfunctional calculations in condensed matter. However, due to its global Fourier basis, the PW method suffers from substantial inefficiencies in parallelization and applications involving highly localized states, such as those involving 1strow or transitionmetal atoms, or other atoms at extreme conditions. Modern realspace approaches, such as finitedifference (FD) and finiteelement (FE) methods, can address these deficiencies without sacrificing rigorous, systematic improvability but have until now required much larger bases to attain the required accuracy. Here, we present a new realspace FE based method which employs modern partitionofunity FE techniques to substantially reduce the number of basis functions required, by building known atomic physics into the Hilbert space basis, without sacrificing locality or systematic improvability. We discuss pseudopotential as well as allelectron applications. Initial results show orderofmagnitude improvements relative to current stateoftheart PW and adaptivemesh FE methods for systems involving localized states such as d and felectron metals and/or other atoms at extreme conditions. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DEAC5207NA27344.  
George Pau (Lawrence Berkeley National Laboratory)  Reduced basis method for nanodevices simulation 
Abstract: Simulation of ballistic transport in nanodevices are usually computationally intensive. To improve the efficiency of this simulation, the subband decomposition method approximates the solution $psi(x_1,x_2)$ by $sum_{i=1}^{n_e} varphi_i(x_1) xi_i(x_2;x_1)$, where $xi_i(x_2;x_1)$, $1 leq i leq n_e$ are solutions to an eigenvalue problem in the $x_2$direction and parameterized by $x_1$; $varphi_i(x_1)$ are solutions to a Schr"{o}dinger equation with open boundary conditions; and $(x_1,x_2)$ denotes a point in the simulation domain $Omega$. However, determination of $xi_i(cdot;x_1)$ based on, say, finite element method, at all grid points in the $x_1$ direction can still be expensive. Here we propose approximating $xi_i(cdot;x_1)$ using the reduced basis method. By exploiting {em a posteriori} error estimators and greedy sampling algorithm, we can construct very efficient reduced basis approximation space for $xi_i(cdot;x_1)$. The computational cost only grows marginally when mesh spacing in the $x_2$direction decreases, compared to exponential increase for a finite element approximation.  
John P. Perdew (Tulane University)  Physics of density functional theory (parts I and II) 
Abstract: Electronic structure theory predicts what atoms, molecules and solids can exist, and with what properties. The density functional theory (DFT) of Hohenberg, Kohn and Sham 196465 is now the most widely used method of electronic structure calculation in both condensed matter physics and quantum chemistry. Walter Kohn and John Pople shared the 1998 Nobel Prize in Chemistry for this theory and for its computational implementation. This tutorial will begin by explaining why the computational demands are far smaller in DFT than in manyelectron wavefunction theory, especially for large molecules and for solids. Two fundamental theorems of DFT will be presented and proven by the transparent constrainedsearch approach of Levy: (1) The groundstate electron density n of a system of N electrons in the presence of an external scalar multiplicative potential v determines v and hence all properties of the system. (2)
There exists a universal density functional Q[n] such that minimization of Q[n] +


John P. Perdew (Tulane University)  Climbing Jacob's ladder of density functional approximations 
Abstract: The exchangecorrelation energy of KohnSham density functional theory can be written as the integral over all space of an exchangecorrelation energy density, which is a function of various densitydependent ingredients. Adding ingredients can produce approximations that satisfy more exact constraints, or fit data better. In our vision, the ladder has five rungs: (1) the local spin density approximation (LSDA), which uses only the local electron spin densities as ingredients, (2) the generalized gradient approximation (GGA), which adds the density gradients, (3) the metaGGA, which adds the orbital kinetic energy densities, (4) the hyperGGA, which adds the fullynonlocal exact exchange energy densities, and (5) the generalized random phase approximation, which adds the unoccupied KohnSham orbitals. All rungs but the fourth have been constructed without empiricism. Some recent developments will be sketched: (a) The bifurcation of the second rung into standard GGA's and GGA's for solids. (b) Possible refinement of the metaGGA by recovering the gradient expansion for exchange over a wide range of density gradients, as in the PBEsol GGA for solids. Since metaGGA is not much more expensive than GGA, and is potentially much more accurate for systems near equilibrium, an improved metaGGA could replace LSDA or GGA in applications. (c) A hyperGGA that interpolates between metaGGA exchange (in normal regions where the errors of metaGGA exchange and correlation tend to cancel) and exact exchange (in abnormal regions where no such cancellation is possible). Extensive abnormal regions can occur in open subsystems connected by stretched bonds.  
Marielba Rojas (Technical University of Denmark)  Surrogate modeling for geometry optimization in material design 
Abstract: The first step in electronicstructure calculations is geometry optimization: finding an atomic configuration that minimizes the energy. A popular and successful model for the energy is the totalenergy functional from densityfunctional theory. However, the evaluation of this functional at a given geometry is computationally expensive. Therefore, standard minimization techniques may be costly in practice. We propose a new approach for geometry optimization based on surrogate modeling. We describe our approach and present preliminary results.  
Espen Sagvolden (University of California, Irvine)  Describing Forster energy transfer in TDDFT 
Abstract: Joint work with Filipp Furche. We study the ability of TDDFT to correctly predict the splitting of closely spaced singlet excited states in a system of two spatially separated chromophores. We find that functionals without at least a certain fraction of HartreeFock exchange kernel fare very poorly at this task because of a known problem these functionals have with the underestimation of chargetransfer excitation energies.  
Fadil Santosa (University of Minnesota)  Welcome to the IMA 
Abstract: No Abstract  
Gustavo E. Scuseria (Rice University)  The role of nonlocal exchange in density functionals 
Abstract: This presentation will address our current efforts to develop more accurate exchangecorrelation forms for density functional theory. There are two leading themes in our current work: range separation and local weights. On the first theme, I will present a threerange hybrid functional and discuss the rationale for the success of screened functionals like HSE and LCwPBE. On the second theme, the emphasis will be on new metrics for local hybridization and local range separation. Much of the focus will be on the seemingly dissimilar needs between solids and molecules, and on the computational challenge of including nonlocal (HartreeFock type) exchange efficiently in condensed systems.  
Valentino Anthony Simpao (Mathematical Consultant Services)  Novel exact solution methodologies in wavefunction analysis 
Abstract: A viable methodology for the exact analytical solution of the multiparticle Schrodinger and Dirac equations has
long been considered a holy grail of theoretical chemistry. Since a benchmark work by TorresVega and Frederick in the
1990's[1], the Quantum Phase Space Representation (QPSR) has been explored as an alternate method for solving
various physical systems, including the harmonic oscillator[2], Morse oscillator[3], onedimensional hydrogen atom[4], and
classical Liouville dynamics under the Wigner function[5]. QPSR approaches are particularly challenging because of the
complexity of phase space wave functions and the fact that the number of coordinates doubles in the phase space
representation. These challenges have heretofore prevented the exact solution of the multiparticle equation in phase
space.
Recently, Simpao* has developed an exact analytical symbolic solution scheme for broad classes of differential
equations utilizing the Heaviside Operational Ansatz (HOA). It is proposed to apply this novel methodology to QPSR
problems to obtain exact solutions for real chemical systems and their dynamics. In his preliminary work, Simpao* has
already applied this method to a number of simple systems, including the harmonic oscillator, with solutions in agreement
to those obtained by Li [refs.2,3,4,5]. He has also demonstrated the exact solution to the radial Schrodinger Equation for
an Nparticle system with pairwise Coulomb interaction**. In addition to the Schrodinger Equation, the HOA method is
capable of treating the Dirac equation*** as well as differential systems governing both relativistic and nonrelativistic
particle dynamics.
Applying these methods would allow us to pursue further exploration of this methodology, starting with the exact
solution of multielectron atoms and moving toward complex molecules and reaction dynamics. It is believed that the
coupling of HOA with QPSR represents not only a fundamental breakthrough in theoretical physical chemistry, but it is
promising as a basis for exact solution algorithms that would have tremendous impact on the capabilities of computational
chemistry. As the theoretical foundation for spectroscopy is the Schrodinger equation, the significance of this discovery to
the enhanced analysis of spectroscopic data is obvious. For example, the analysis of the Compton line in momentum
spectroscopy necessitates the consideration of the momentum wavefunction for the molecular system under study. The
novel methods *,**,*** allow the exact determination of the momentum[and configuration] space wavefunction from the
QPSR wavefunction by way of a Fourier Transform. For example,the primariy focus of the PREPRINT ** is the pairwise
1/rij interaction in context of the radial equation in the nonrelativistic Schrodinger case. This application of the exact
solution ansatz developed above corresponds to the problem of nparticles with pairwise Coulomb interaction;scaling the
parameters and variables of the problem yields the exact solution of the QPSR Schrodinger equation for the firstprinciples
general polyatomic molecular Hamiltonian. Upon a straightforward slight adaptation of this nonrelativistic Schrodinger
result, the QPSR Dirac equation addressed in *** immediately yields the relativistic counterpart for the first principles
general polyatomic molecular Hamiltonian solution.
1. TorresVega, G. and J.H. Frederick, A quantummechanical representation in phase space. Journal of Chemical
Physics, 1993. 98(4): p. 310320.
2. Li, Q.S. and J. Lu, Rigorous solutions of diatomic molecule oscillator with empirical potential function in phase
space. Journal of Chemical Physics, 2000. 113(11): p. 45654571.
3. Hu, X.G. and Q.S. Li, Morse oscillator in a quantum phasespace representation: rigorous solutions. Journal of
Physics A: Mathematical and General, 1999. 32(1): p. 139146.
4. Li, Q.S. and J. Lu, Onedimensional hydrogen atom in quantum phasespace representation: rigorous solutions.
Chemical Physics Letters, 2001. 336(1,2): p. 118122.
5. Li, Q.S., G.M. Wei, and L.Q. Lu, Relationship between the Wigner function and the probability density function in
quantum phase space representation. Physical Review A: Atomic, Molecular, and Optical Physics, 2004. 70(2):
p. 022105/1022105/5.
* Electronic Journal of Theoretical Physics,1 (2004), 1016 ** PREPRINT Toward Chemical Applications of Heaviside Operational Ansatz: Exact Solution of Radial Schrodinger Equation for Nonrelativistic Nparticle System with Pairwise 1/rij Radial Potential in Quantum Phase Space[now published MAY 2008 Journal of Mathematical Chemistry] *** Electronic Journal of Theoretical Physics, 3, No. 10 (2006) 239247 http://www.springerlink.com/content/225x523327771420/?p=a04f3c2e1352400b87bde6ac7331e4b2π=9 

Lyudmila V. Slipchenko (Iowa State University)  Wave function methods in chemistry 
Abstract: After separating the electronic end nuclear coordinates through the BornOppenheimer approximation, one may attempt to solve the electronic Schrodinger equation by a hierarchy of wave function techniques. The lowest level in this hierarchy and the core method of the wave function quantum chemistry is the HartreeFock (HF) model, in which each electron moves in a mean field created by all other electrons. In order to get a chemical accuracy, one needs to correlate the motion of the electrons. This may be achieved by either the perturbation theory or by the configuration interaction procedure, employed on the top of the HF wave function. Basic ideas and approximations used in these wave function methods, as well as numerical approaches, challenges, and limitations will be discussed.  
Lyudmila V. Slipchenko (Iowa State University)  Waterbenzene interactions: An effective fragment potential study 
Abstract: Structures and binding in small waterbenzene complexes (18 water molecules and 12 benzene molecules) are studied using the general effective fragment potential (EFP) method. The lowest energy conformers of the clusters were found using a MonteCarlo technique. The EFP method accurately predicts structures and binding energies in the waterbenzene complexes. Benzene is polarizable and consequently participates in hydrogen bond networking of water. Since the waterbenzene interactions are only slightly weaker than waterwater interactions, structures with different numbers of waterwater, benzenewater, and benzenebenzene bonds often have very similar binding energies. This is a challenge for computational methods.  
Jianmin Tao (Los Alamos National Laboratory)  van der Waalscorrected density functional theory 
Abstract: Conventional density functional approximations for the exchangecorrelation energy fail to describe an important class of systems formed by the van der Waals (vdW) interaction, because they are unable to account for the longrange part of the vdW interaction, while they may describe the shortrange part well. Here we first propose a density functional to simulate the coefficient C_6 of the leading term of the longrange part. Then we construct a nonempirical vdWcorrected metaGGA functional by properly building the longrange part into a sophiscated metageneralized gradient approximation (metaGGA). Numerical tests on diverse atom pairs show that the proposed C_6 model is remarkably accurate. Applications of the vdWcorrected metaGGA functional to raregas dimers show that the binding energy curves and bond lengths obtained with the vdWcorrected metaGGA are well improved over those with the original metaGGA, and agree fairly well with experiments.  
David J. Tozer (University of Durham)  Adiabatic connection forms in DFT: H2 and the He isoelectronic series 
Abstract: Full conﬁguration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing two challenging problems in density functional theory—the singlet ground state potential energy curve of H2 in a restricted formalism and the energies of the helium isoelectronic series, H− to Ne8+. For H2, an exponentialbased form yields a potential energy curve that is virtually indistinguishable from the FCI curve, eliminating the unphysical barrier to dissociation observed previously with a [1,1]Padébased form and with the random phase approximation. For the helium isoelectronic series, the Padébased form gives the best overall description, followed by the exponential form, with errors that are orders of magnitude smaller than those from a standard hybrid functional. Particular attention is paid to the limiting behavior of the AC forms with increasing bond distance in H2 and increasing atomic number in the isoelectronic series; several forms describe both limits correctly. The study illustrates the very high quality results that can be obtained using exchangecorrelation functionals based on simple AC forms, when nearexact data are used to determine the parameters in the forms.  
Donald G. Truhlar (University of Minnesota)  New density functionals with broad applicability for thermochemistry, thermochemical kinetics, noncovalent interactions, transition metals, and spectroscopy 
Abstract: This lecture reports on work carried out in collaboration with
Yan Zhao.
We have developed a suite of density functionals. All four
functionals are accurate for noncovalent interactions and
mediumrange correlation energy. The functional with broadest
capability, M06, is uniquely well suited for good performance
on both transitionmetal and main groupchemistry; it also
gives good results for barrier heights. Another functional,
M06L has no HartreeFock exchange, which allows for very fast
calculations on large systems, and it is especially good for
transitionmetal chemistry and NMR chemical shieldings. M082X
and an earlier version, M062X, have the very best performance
for maingroup thermochemistry, barrier heights, and
noncovalent interactions. M06HF has no oneelectron
selfinteraction error and is the best functional for charge
transfer spectroscopy. A general characteristic of the whole
suite is the optimized inclusion of kinetic energy density and
higher separate accuracy of mediumrange exchange and
correlation contributions with less cancellation of errors than
previous functionals [14]; for example, the functionals are
compatible with a range of HartreeFock exchange and, although
one or another of them may be more highly recommended for one
or another property or application, all four are better on
average than the very popular B3LYP functional. A few sample
applications, including catalytic systems [5,6] and
nanomaterials [7], will also be discussed. Recent work on
lattice constants, band gaps, and an improved version of M062X
will be summarized if time permits.
[1] "Design of Density Functionals by Combining the Method of
Constraint Satisfaction with Parametrization for
Thermochemistry, Thermochemical Kinetics, and Noncovalent
Interactions," Zhao, Y. ; Schultz, N. E.; Truhlar, D. G.; J.
Chem. Theory Comput. 2006, 2, 364382.
[2] "A New Local Density Functional for Main Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions," Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101/118. [3] “The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06Class Functionals and 12 Other Functionals,” Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215241. [4] "Density Functionals with Broad Applicability in Chemistry," Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008 41, 157167. [5] “Attractive Noncovalent Interactions in Grubbs SecondGeneration Ru Catalysts for Olefin Metathesis," Zhao, Y.; Truhlar, D. G. Org. Lett. 2007, 9, 19671970. [6] "Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods," Zhao, Y.; Truhlar, D. G. J. Phys. Chem. C 2008, 112, 68606868. [7] "SizeSelective Supramolecular Chemistry in a Hydrocarbon Nanoring," Zhao, Y.; Truhlar, D. G. J. Am. Chem. Soc.2007, 129, 84408442. 

Steven M. Valone (Los Alamos National Laboratory)  Estimating valencestate mixing from constrained density functional theory calculations with fractional numbers of electrons 
Abstract: Constrained density functional theory methods (CDFT) have been developed by several groups [1,2] to construct localized charge or spin states. At the same time, others have suggested ways of constructing variablecharge potential energy surfaces from certain valencebond (VB) states [3,4]. In general, mainstream electronic structure codes do not generate the desired valencebond states, and does not mix them in the manner needed to construct variablecharge potentials. CDFT does provide estimates of the desired, individual valencebond states and energies, but does not directly give the state mixing. While there are methods to overcome this limitation [5], here we explore an alternative.
That alternative, notionally suggested in Ref. 3, is to deduce statemixing from CDFT with fractional charges. One assumes that the normal integercharge VB states remain the same when describing a state composed of atoms with fractional charges. For instance, we use CDFT to calculate the energies for the three charge distributions for a geometrically symmetric water molecule. Two of the constrained VB states are integercharge distributions, one with all atoms being neutral and a second with the oxygen integer being anionic and one of the hydrogens cationic. The third VB state places half of a negative and positive charge on the oxygen and one hydrogen, respectively. We present our initial efforts to calculate the variational energy surface for a water molecule at several bondlengths along the symmetric stretch vibrational mode. To capture the fractional charge behavior of the energies, the B3LYP functional is employed [57].
[1] Q Wu and T Van Voorhis, Phys. Rev. A 72, 024502 (2005). [2] J Behler, B Delley, K Reuter, and M Scheffler, Phys. Rev. B 75, 115409 (2007). [3] SM Valone and SR Atlas, J. Chem. Phys. 120, 7262 (2004). [4] SM Valone, J Li, and S Jindal, IJQC 108, 1452 (2008). [5] Q Wu and T Van Voorhis, J. Chem. Phys. 125, 164105 (2006). [6] AD Becke, J. Chem. Phys. 98, 5648 (1993). [7] C Lee, W Yang, and RG Parr, Phys. Rev. B 37, 785 (1988). 

Oleg A. Vydrov (Massachusetts Institute of Technology)  Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism 
Abstract: Nearly all common density functional approximations fail to adequately describe dispersion interactions responsible for binding in van der Waals complexes. One of the most promising new methods is the nonlocal van der Waals density functional (vdWDF) of Ref. [1], which was derived from first principles, describes dispersion interactions in a seamless fashion, and yields the correct asymptotics. Recently we reported a selfconsistent implementation of vdWDF with Gaussian basis functions [2]. Our code includes analytic gradients of the energy with respect to nuclear displacements, enabling efficient geometry optimizations. vdWDF tends to overbind molecular complexes, especially if used in combination with HartreeFock exchange. We propose a slightly simplified construction of the nonlocal vdWDF correlation functional, for which we also derive a semilocal gradient correction. This correction reduces the overbinding tendency and improves the accuracy of vdWDF. Adjusting an empirical parameter in the semilocal part, vdWDF can be made compatible with different exchange approximations. [1] M. Dion, H. Rydberg, E. Schroder, D.C. Langreth, and B.I. Lundqvist, Phys.Rev.Lett. 92, 246401 (2004). [2] O.A. Vydrov, Q. Wu, and T. Van Voorhis, J.Chem.Phys. 129, 014106 (2008).  
Zhenli Xu (University of North Carolina  Charlotte)  An FFTbased algorithm for the generalized Born theory of biomolecule solvation 
Abstract: A new method for calculating effective atomic radii within the generalized Born (GB) model of implicit solvation is proposed, for use in computer simulations of biomolecules. First, a new formulation for the GB radii is developed, in which smooth kernels are used to eliminate the divergence in volume integrals intrinsic in the model. Next, the Fast Fourier Transform (FFT) algorithm is applied to integrate smoothed functions, taking advantage of the rapid spectral decay provided by the smoothing. The total cost of the proposed algorithm scales as O(N^3logN+M) where M is the number of atoms comprised in a molecule, and N is the number of FFT grid points in one dimension, which depends only on the geometry of the molecule and the spectral decay of the smooth kernel but not on M. To validate our algorithm, numerical tests are performed for three solute models: one spherical object for which exact solutions exist and two protein molecules of differing size. The tests show that our algorithm is able to reach the accuracy of other existing GB implementations, while offering much lower computational cost.  
Chao Yang (Lawrence Berkeley National Laboratory)  A direct constrained minimization algorithm for solving the KohnSham equations 
Abstract: I will present a direct constrained minimization (DCM) algorithm for solving the KohnSham equations. The key ingredients of this algorithm involve projecting the KohnSham total energy functional into a sequences of subspaces of small dimensions and seeking the minimizer of total energy functional within each subspace. The minimizer of a subspace energy functional not only provides a search direction along which the KS total energy functional decreases but also gives an optimal ``steplength" to move along this search direction. I will provide some numerical examples to demonstrate the efficiency and accuracy of this approach and compare it with the widely used method of selfconsistent field (SCF) iteration. I will also discuss a few other numerical issues in algorithms designed to solve the KohnSham equations. 
Wesley D. Allen  University of Georgia  9/28/2008  10/1/2008 
Donald G. Aronson  University of Minnesota  9/1/2002  8/31/2009 
Amartya Sankar Banerjee  University of Minnesota  9/26/2008  10/3/2008 
Rodney J. Bartlett  University of Florida  9/28/2008  10/1/2008 
Axel D. Becke  Dalhousie University  9/28/2008  10/3/2008 
Bastiaan J. Braams  Emory University  9/28/2008  11/8/2008 
Peter Brune  University of Chicago  9/8/2008  6/30/2009 
Felipe Alfonso Bulat  Duke University  9/28/2008  10/4/2008 
Kieron J. Burke  University of California, Irvine  9/29/2008  10/2/2008 
SunSig Byun  University of Iowa  9/26/2008  10/4/2008 
MariaCarme T. Calderer  University of Minnesota  9/1/2008  6/30/2009 
Hannah Callender  University of Minnesota  9/1/2007  8/31/2009 
Eric Cances  CERMICS  9/1/2008  12/23/2008 
Larry Carson  3M  9/26/2008  9/27/2008 
Isabelle Catto  Université de Paris IX (ParisDauphine)  9/26/2008  10/3/2008 
Alessandro Cembran  University of Minnesota  9/26/2008  10/3/2008 
Arindam Chakraborty  Pennsylvania State University  9/28/2008  10/3/2008 
Xianjin Chen  University of Minnesota  9/1/2008  8/31/2010 
Daniel M. Chipman  University of Notre Dame  9/14/2008  12/13/2008 
Hi Jun Choe  University of Iowa  9/28/2008  10/4/2008 
Matteo Cococcioni  University of Minnesota  9/29/2008  10/3/2008 
Aron J. Cohen  Duke University  9/28/2008  10/3/2008 
Gemma Comellas  University of Illinois at UrbanaChampaign  9/25/2008  9/28/2008 
Ludovica Cecilia CottaRamusino  University of Minnesota  10/1/2007  8/30/2009 
Nathan R. M. Crawford  University of California, Irvine  9/27/2008  10/4/2008 
James W. Davenport  Brookhaven National Laboratory  9/28/2008  10/3/2008 
Ajitha Devarajan  Iowa State University  9/28/2008  10/3/2008 
Kadir Diri  University of Southern California  9/28/2008  10/3/2008 
Olivier Dubois  University of Minnesota  9/3/2007  8/31/2009 
Weinan E  Princeton University  9/28/2008  10/3/2008 
Maria Esteban  Université de Paris IX (ParisDauphine)  9/27/2008  11/15/2008 
Kai Fan  North Carolina State University  9/25/2008  10/4/2008 
Daniel Flath  Macalester College  8/27/2008  12/20/2008 
Andrea Floris  Freie Universität Berlin  9/28/2008  10/3/2008 
Christopher Fraser  University of Chicago  8/27/2008  6/30/2009 
Mituhiro Fukuda  Tokyo Institute of Technology  9/25/2008  10/4/2008 
Alexander Gaenko  Iowa State University  9/28/2008  10/3/2008 
Weiguo Gao  Fudan University  9/27/2008  12/13/2008 
Carlos J. GarciaCervera  University of California, Santa Barbara  9/2/2008  12/12/2008 
Peter M.W. Gill  Australian National University  9/28/2008  10/3/2008 
Benjamin David Goddard  University of Warwick  9/29/2008  10/10/2008 
Jay Gopalakrishnan  University of Florida  9/1/2008  2/28/2009 
Andreas Görling  FriedrichAlexanderUniversität ErlangenNürnberg  9/28/2008  10/3/2008 
Bella Grigorenko  M.V. Lomonosov Moscow State University  9/28/2008  10/3/2008 
Eberhard K. U. Gross  Freie Universität Berlin  9/28/2008  10/3/2008 
Francesca Guerra  University of Minnesota  9/27/2008  9/27/2008 
François Gygi  University of California, Davis  9/30/2008  10/3/2008 
George A. Hagedorn  Virginia Polytechnic Institute and State University  9/28/2008  10/3/2008 
Timothy F. Havel  Massachusetts Institute of Technology  9/28/2008  10/3/2008 
Martin HeadGordon  University of California, Berkeley  9/28/2008  10/3/2008 
John Heapy  University of Minnesota  9/26/2008  9/27/2008 
Mark S. Herman  University of Minnesota  9/1/2008  8/31/2010 
Masahiro Higashi  University of Minnesota  9/26/2008  10/3/2008 
Peter Hinow  University of Minnesota  9/1/2007  8/31/2009 
Mark R. Hoffmann  University of North Dakota  9/28/2008  10/3/2008 
Ming Huang  University of Minnesota  9/26/2008  9/27/2008 
Dirk Hundertmark  University of Illinois at UrbanaChampaign  9/28/2008  10/10/2008 
Yunkyong Hyon  University of Minnesota  9/1/2008  8/31/2010 
Olexandr Isayev  Jackson State University  9/28/2008  10/4/2008 
Mark Iwen  University of Minnesota  9/1/2008  8/31/2010 
Alexander Izzo  Bowling Green State University  9/1/2008  6/30/2009 
Srividhya Jeyaraman  University of Minnesota  9/1/2008  8/31/2010 
Lijian Jiang  University of Minnesota  9/1/2008  8/31/2010 
Erin R. Johnson  Duke University  9/28/2008  10/3/2008 
Markus Keel  University of Minnesota  7/21/2008  6/30/2009 
Yongho Kim  University of Minnesota  9/26/2008  10/3/2008 
Rollin A. King  Bethel University  9/29/2008  10/3/2008 
Mario Koppen  TU München  9/28/2008  10/3/2008 
Karol Kowalski  Pacific Northwest National Laboratory  9/28/2008  10/3/2008 
Aliaksandr Krukau  Rice University  9/28/2008  10/3/2008 
Anna Krylov  University of Southern California  9/25/2008  12/25/2008 
Harun Kurkcu  University of Minnesota  9/25/2008  9/28/2008 
David Langreth  Rutgers University  9/29/2008  10/2/2008 
Claude Le Bris  CERMICS  9/11/2008  5/30/2009 
ChiunChang Lee  National Taiwan University  8/26/2008  7/31/2009 
Hannah Ruth Leverentz  University of Minnesota  9/26/2008  9/27/2008 
Melvyn P. Levy  Duke University  9/28/2008  10/8/2008 
Mathieu Lewin  Université de CergyPontoise  9/26/2008  10/25/2008 
Yongfeng Li  University of Minnesota  9/1/2008  8/31/2010 
Florence J. Lin  University of Southern California  9/29/2008  10/2/2008 
TaiChia Lin  National Taiwan University  8/23/2008  7/31/2009 
Roland Lindh  Lund University  9/28/2008  10/4/2008 
Chun Liu  University of Minnesota  9/1/2008  8/31/2010 
Carlos Silva Lopez  University of Minnesota  9/26/2008  10/3/2008 
Gang Lu  California State University  9/28/2008  10/4/2008 
Jianfeng Lu  Princeton University  9/25/2008  10/4/2008 
Russell Luke  University of Delaware  9/28/2008  10/3/2008 
Mitchell Luskin  University of Minnesota  9/1/2008  6/30/2009 
Taylor Joseph Mach  Bethel University  9/29/2008  10/3/2008 
Laurence D. Marks  Northwestern University  9/28/2008  10/3/2008 
Vasileios Maroulas  University of Minnesota  9/1/2008  8/31/2010 
José Mario Martínez  State University of Campinas (UNICAMP)  9/28/2008  10/3/2008 
Spiridoula Matsika  Temple University  9/28/2008  9/30/2008 
Juan C. Meza  Lawrence Berkeley National Laboratory  9/25/2008  10/4/2008 
Steven L. Mielke  University of Minnesota  9/26/2008  10/3/2008 
Paula MoriSánchez  Duke University  9/28/2008  10/3/2008 
Junalyn NavarraMadsen  Texas Woman's University  9/25/2008  10/3/2008 
Alexander V. Nemukhin  Moscow State University  9/25/2008  10/3/2008 
Olalla Nieto Faza  University of Minnesota  9/26/2008  10/3/2008 
MiaoJung Yvonne Ou  Oak Ridge National Laboratory  9/25/2008  10/3/2008 
Adam Paetznick  General Dynamics Advanced Information Systems  9/26/2008  9/27/2008 
Gianluca Panati  Università di Roma "La Sapienza"  9/24/2008  10/4/2008 
John E. Pask  Lawrence Livermore National Laboratory  9/30/2008  10/4/2008 
George Pau  Lawrence Berkeley National Laboratory  9/28/2008  10/3/2008 
John P. Perdew  Tulane University  9/26/2008  10/3/2008 
Emil Prodan  Yeshiva University  9/28/2008  10/10/2008 
Marielba Rojas  Technical University of Denmark  9/28/2008  10/4/2008 
Adrienn Ruzsinszky  Tulane University  9/26/2008  10/3/2008 
Daniel Sadowsky  University of Minnesota  9/26/2008  9/27/2008 
Espen Sagvolden  University of California, Irvine  9/28/2008  9/30/2008 
Fadil Santosa  University of Minnesota  7/1/2008  6/30/2010 
Arnd Scheel  University of Minnesota  9/1/2008  6/30/2009 
Ridgway Scott  University of Chicago  9/1/2008  6/30/2009 
Gustavo E. Scuseria  Rice University  9/29/2008  10/1/2008 
Tsvetanka Sendova  University of Minnesota  9/1/2008  8/31/2010 
Tsvetanka Sendova  University of Minnesota  9/1/2008  10/31/2008 
Yuk Sham  University of Minnesota  9/1/2008  6/30/2009 
Jie Shen  Purdue University  9/25/2008  9/28/2008 
David C. Sherrill  Georgia Institute of Technology  9/29/2008  10/1/2008 
Tei Shi  University of Minnesota  9/26/2008  9/27/2008 
Heinz Siedentop  LudwigMaximiliansUniversität München  9/22/2008  12/18/2008 
Ronald Siegel  University of Minnesota  9/27/2008  9/27/2008 
Lyudmila V. Slipchenko  Iowa State University  9/25/2008  10/2/2008 
Slava Sorkin  University of Minnesota  9/26/2008  9/27/2008 
Vijay Kumar Srivastava  University of Minnesota  9/26/2008  9/27/2008 
Andrew M. Stein  University of Minnesota  9/1/2007  8/31/2009 
Gabriel Stoltz  École Nationale des PontsetChaussées (ENPC)  9/23/2008  10/2/2008 
Jianwei Sun  Tulane University  9/28/2008  10/4/2008 
Jianmin Tao  Los Alamos National Laboratory  9/28/2008  10/3/2008 
David J. Tozer  University of Durham  9/27/2008  10/4/2008 
Donald G. Truhlar  University of Minnesota  9/1/2008  6/30/2009 
Erkan Tüzel  University of Minnesota  9/1/2007  8/31/2009 
George Vacek  Hewlett Packard  9/28/2008  10/3/2008 
Rosendo Valero  University of Minnesota  9/26/2008  10/3/2008 
Steven M. Valone  Los Alamos National Laboratory  9/8/2008  11/30/2008 
Oleg A. Vydrov  Massachusetts Institute of Technology  9/28/2008  10/4/2008 
Homer Walker  Worcester Polytechnic Institute  9/28/2008  10/3/2008 
Bo Wang  University of Minnesota  9/26/2008  9/27/2008 
Zhian Wang  University of Minnesota  9/1/2007  8/31/2009 
Henry A. Warchall  National Science Foundation  9/29/2008  10/1/2008 
Dexuan Xie  University of Wisconsin  9/4/2008  12/15/2008 
Wei Xiong  University of Minnesota  9/1/2008  8/31/2010 
Zhenli Xu  University of North Carolina  Charlotte  9/25/2008  10/3/2008 
Chao Yang  Lawrence Berkeley National Laboratory  9/8/2008  11/8/2008 
Ke Yang  University of Minnesota  9/26/2008  10/3/2008 
Weitao Yang  Duke University  9/28/2008  10/3/2008 
Meiyu Zhao  University of Minnesota  9/26/2008  9/27/2008 
Yan Zhao  University of Minnesota  9/26/2008  9/27/2008 
Weigang Zhong  University of Minnesota  9/1/2008  8/31/2010 