Institute for Mathematics and its Applications University of Minnesota 114 Lind Hall 207 Church Street SE Minneapolis, MN 55455 
The University of Tennessee has joined the IMA as a Participating Institution. The University of Tennessee's representative on the Participating Institutions Council is Michael Frazier, the head of the Department of Mathematics.
8:30a9:00a  Coffee  EE/CS 3176  SP7.238.3.07  
9:00a10:00a  Wavelets for electronic structure calculations and electrostatic problems  Stefan Goedecker (Universität Basel)  EE/CS 3180  SP7.238.3.07 
10:00a10:15a  Coffee  EE/CS 3176  SP7.238.3.07  
10:15a11:15a  Exchange and correlation in electronic systems: the hole story  Axel D. Becke (Dalhousie University)  EE/CS 3180  SP7.238.3.07 
11:15a11:30a  Coffee  EE/CS 3176  SP7.238.3.07  
11:30a12:00p  Efficient KohnSham density functional calculations using the Gaussian and plane waves approach  Jürg Hutter (Universität Zürich)  EE/CS 3180  SP7.238.3.07 
12:00p12:30p  Van der Waals interactions in density functional theory  David Langreth (Rutgers University)  EE/CS 3180  SP7.238.3.07 
12:30p2:30p  Lunch  SP7.238.3.07  
2:30p3:00p  Linearscaling densityfunctional calculations with planewaves  Arash A. Mostofi (University of Cambridge)  EE/CS 3180  SP7.238.3.07 
3:00p3:30p  A Linearscaling AObased MP2 method for large molecules by rigorous integral estimates  Christian Ochsenfeld (EberhardKarlsUniversität Tübingen)  EE/CS 3180  SP7.238.3.07 
3:30p4:00p  Coffee  EE/CS 3176  SP7.238.3.07  
4:00p5:30p  Second Chances session on fast algorithms  EE/CS 3180  SP7.238.3.07  
6:30p8:30p  Group dinner at Caspian Bistro  Caspian Bistro
2418 University Ave SE
Minneapolis, MN 55414
(612) 6231113 
SP7.238.3.07 
8:30a9:00a  Coffee  EE/CS 3176  SP7.238.3.07  
9:00a9:30a  Dealing with spatial regions  Andreas Savin (Université de Paris VI (Pierre et Marie Curie))  EE/CS 3180  SP7.238.3.07 
9:30a10:00a  KohnSham methods for implicit density functionals  Viktor N. Staroverov (University of Western Ontario)  EE/CS 3180  SP7.238.3.07 
10:00a10:30a  QM/MM studies on enzymes  Walter Thiel ( MaxPlanckInstitut für Kohlenforschung)  EE/CS 3180  SP7.238.3.07 
10:30a11:00a  Coffee  EE/CS 3176  SP7.238.3.07  
11:00a11:30a  New density functionals: a meta GGA and three hybrid meta GGAs with good performance for thermochemistry, thermochemical kinetics, noncovalent interactions, and spectroscopy  Donald G. Truhlar (University of Minnesota Twin Cities)  EE/CS 3180  SP7.238.3.07 
11:30a12:00p  OrbitalCorrected OrbitalFree density functional theory  Yan Alexander Wang (University of British Columbia)  EE/CS 3180  SP7.238.3.07 
12:00p12:30p  Materials at ultrahigh PTs: the coming of age of planetary materials theory  Renata Wentzcovitch (University of Minnesota Twin Cities)  EE/CS 3180  SP7.238.3.07 
12:30p2:30a  Lunch  SP7.238.3.07  
2:30p3:00p  Orbitalfree embedding potential: properties, approximations, and the use in computer simulations to couple quantum chemical and classical levels of description  Tomasz A. Wesolowski (Université de Genève)  EE/CS 3176  SP7.238.3.07 
3:00p4:30p  Second Chances session on DFT  EE/CS 3180  SP7.238.3.07 
All Day  Workshop Outline: Posing of problems by the 6 industry mentors. Halfhour introductory talks in the morning followed by a welcoming lunch. In the afternoon, the teams work with the mentors. The goal at the end of the day is to get the students to start working on the projects.  EE/CS 3180  MM8.817.07  
9:00a9:30a  Coffee and Registration  EE/CS 3176  MM8.817.07  
9:30a9:40a  Welcome and Introduction  Douglas N. Arnold (University of Minnesota Twin Cities) Richard J. Braun (University of Delaware) Fernando Reitich (University of Minnesota Twin Cities) Arnd Scheel (University of Minnesota Twin Cities)  EE/CS 3180  MM8.817.07 
9:40a10:00a  Team 1: Supersonic design  Natalia Alexandrov (NASA Langley Research Center)  EE/CS 3180  MM8.817.07 
10:00a10:20a  Team 2: 802.11 WLAN MAC layer modeling  Radu V. Balan (Siemens Corporate Research, Inc.)  EE/CS 3180  MM8.817.07 
10:20a10:40a  Team 3: Associating earthorbiting objects detected by astronomical telescopes  Gary B. Green (The Aerospace Corporation)  EE/CS 3180  MM8.817.07 
10:40a11:00a  Break  EE/CS 3176  MM8.817.07  
11:00a11:20a  Team 4: High dimensional, nonlinear, nonconvex optimization problems in the area of aircraft and vehicle design  John R. Hoffman (Lockheed Martin Missiles and Space Company, Inc.)  EE/CS 3180  MM8.817.07 
11:20a11:40a  Team 5: Size and shape comparisons from noisy, unlabeled, incomplete configurations of landmarks in threedimensional space  Mark A. Stuff (General Dynamics Advanced Information Systems)  EE/CS 3180  MM8.817.07 
11:40a12:00p  Team 6: Wavelength assignment and conversion in optical networking  Lisa Zhang (Lucent Technologies Bell Laboratories)  EE/CS 3180  MM8.817.07 
12:00p1:30p  Lunch  Lind Hall 400  MM8.817.07  
1:30p4:30p  afternoon  start work on projects  Breakout Rooms  MM8.817.07 
All Day  Students work on the projects. Mentors guide their groups through the modeling process, leading discussion sessions, suggesting references, and assigning work.  Breakout Rooms  MM8.817.07 
All Day  Students work on the projects. Mentors guide their groups through the modeling process, leading discussion sessions, suggesting references, and assigning work.  Breakout Rooms  MM8.817.07 
All Day  Students and mentors work on the projects.  Breakout Rooms  MM8.817.07 
All Day  Students and mentors work on the projects.  Breakout Rooms  MM8.817.07 
9:30a9:50a  Team 6 Progress Report  EE/CS 3180  MM8.817.07  
9:50a10:00a  Team 3 Progress Report  EE/CS 3180  MM8.817.07  
10:10a10:30a  Team 2 Progress Report  EE/CS 3180  MM8.817.07  
10:30a11:00a  Break  EE/CS 3176  MM8.817.07  
11:00a11:20a  Team 4 Progress Report  EE/CS 3180  MM8.817.07  
11:20a11:40a  Team 5 Progress Report  EE/CS 3180  MM8.817.07  
11:40a12:00p  Team 1 Progress Report  EE/CS 3180  MM8.817.07  
12:00p2:00p  Picnic  UofM East River Flats Park  MM8.817.07 
All Day  Students and mentors work on the projects.  Breakout Rooms  MM8.817.07 
All Day  Students and mentors work on the projects.  Breakout Rooms  MM8.817.07 
All Day  Students and mentors work on the projects.  Breakout Rooms  MM8.817.07 
9:00a9:30a  Team 5 Final Report  EE/CS 3180  MM8.817.07  
9:30a10:00a  Team 1 Final Report  EE/CS 3180  MM8.817.07  
10:00a10:30a  Team 4 Final Report  EE/CS 3180  MM8.817.07  
10:30a11:00a  Break  EE/CS 3176  MM8.817.07  
11:00a11:30a  Team 2 Final Report  EE/CS 3180  MM8.817.07  
11:30a12:00p  Team 6 Final Report  EE/CS 3180  MM8.817.07  
12:00p12:30p  Team 3 Final Report  EE/CS 3180  MM8.817.07  
12:30p2:00p  Pizza party  Lind Hall 400  MM8.817.07 
Event Legend: 

MM8.817.07  Mathematical Modeling in Industry XI  A Workshop for Graduate Students 
SP7.238.3.07  Classical and Quantum Approaches in Molecular Modeling 
Hoda AbdelAal Bettley (University of Manchester)  Molecular modelling the structure and dynamics of alginate oligosaccharides  
Abstract: Same abstract as the 7/24 poster session.  
Natalia Alexandrov (NASA Langley Research Center)  Team 1: Supersonic design  
Abstract: Designing affordable, efficient, quiet supersonic passenger
aircraft has been under investigation for many years.
Obstacles to designing such aircraft are also many, both in
fundamental physics and in computational science and
engineering. The problem of design is multidisciplinary in its
nature and the goals of the constituent disciplines that govern
the behavior of an aircraft are often at odds. In particular,
aircraft that yields low sonic boom may not be attractive
aerodynamically, while aerodynamically optimized aircraft may
produce unacceptable sonic boom. One of the essential
difficulties in using direct optimization methods to design for
low boom and low drag is in modeling the design problem. For
instance, it is not clear what objective functions to use.
This project will use simple aerodynamic and sonic boom models to examine modeling of the design problem itself. We will attempt to establish a meaningful direct functional dependence between the shape of the aircraft and aerodynamic and noise quantities of interest by studying the sensitivity of these quantities to changes in shape. We will experiment with several direct multiobjective optimization problem formulations. References:
Prerequisites: Required: Scientific computing skills (Matlab or Fortran 90/95 or C), 1 semester in nonlinear optimization Desired: Some background in statistical modeling, numerical analysis, multiobjective optimization Keywords: multidisciplinary optimization, supersonic design, low boom, aerodynamic optimization 

Paul W. Ayers (McMaster University)  Densityfunctional theory and its generalizations: legendre transform, constrained search, open problems  
Abstract: The quantum manyelectron problem is easy in principle (solve the Nelectron Schrödinger equation) and hard in practice (because the cost of numerical methods typically grows exponentially with the number of variables). However, there are simplifying features. First, the dimensionality can be reduced because electronic Hamiltonians contain only 1body and 2body terms. (This leads to reduced densitymatrix methods.) Second, the dimensionality can be reduced because electrons are identical particles: if you know everything about one electron, then you know everything about all of the electrons. (This leads to electronpropagator theory and densityfunctional theory.) There is a “catch.” Reducing the number of dimensions leads to other problems associated with approximating the energy functional and/or associated with restricting the domain of the variational procedure. Two powerful techniques for resolving these difficulties are the Legendre transform and constrainedsearch formulations of density functional theory. This talk will discuss these formulations, and show how they can be extended to define "generalized" densityfunctional theories. I'll conclude with some of my favorite open problems in densityfunctional theory.  
Radu V. Balan (Siemens Corporate Research, Inc.)  Team 2: 802.11 WLAN MAC layer modeling  
Abstract: 802.11 Wireless Local Area Networks (WLANs) have become as
ubiquitous as Internet access for personal computers. The basic
unit of a WLAN is composed of one Access Point (AP), and
several mobile stations (STAs), all forming a Basic Service Set
(BSS). A typical WLAN setup is depicted in Figure 1.
Figure 1: A typical Basic Service Set (BSS), with one AP, and several mobile stations. The IEEE Standard governing WLANs describes two modes of operation: Distributed Coordination Function (DCF), and Point Coordination Function (PCF). By and large, chipset manufacturers implement only the DCF mode, and compatibility testing is done for this mode exclusively. The DCF is a contentionbased mechanism where each wireless device (AP, or STA) competes for air time. More specifically, the 802.11 standard is implemented as follows:
Description of the problem Basically there are two distinct regimes, completely opposite from one another:
The goal of this research group is to address one or more of the issues above. Ideally, students should have:  familiarity with basic stochastic modeling concepts (such as Markov chains) Figure 2: A Markov Chain Model for a WLAN device. Bibliography [1] G.Bianchi, Performance Analysis of the IEEE 802.11 Distributed Coordination Function, IEEE Journal on Selected Areas of Communications, 18 (3), 2000, 535547. [2] P.E.Engelstad and O.N.Osterbo, NonSaturation and Saturation Analysis of IEEE 802.11e EDCA with Starvation Prediction, MSWiM.05: Proceedings of the 8th ACM international symposium on Modeling, analysis and simulation of wireless and mobile systems, Montreal, Canada, 2005. 

Axel D. Becke (Dalhousie University)  Exchange and correlation in electronic systems: the hole story  
Abstract: Exchange and correlation effects in electronic systems are rigorously related to a twoelectron function called the exchangecorrelation "hole". Modelling of the hole in real space is a powerful route to development and refinement of exchange and correlation functionals in DFT. We have developed realspace models of all correlation types of importance in chemical physics (dynamical, nondynamical, and dispersion) and these will be reviewed.  
Vivaldo L. Campo (University of Minnesota Twin Cities)  Method for determination of Hubbard model phase diagram from optical lattice experiments by two parameter scaling  
Abstract: Same abstract as the 7/24 poster session.  
James R. Chelikowsky (University of Texas)  Real space pseudopotentials applied to nanoscale systems  
Abstract: One of the most challenging issues in materials physics is to predict the properties of matter at the nanoscale. In this size regime, new structural and electronic properties exist that resemble neither the atomic, nor solid state. These altered properties can have profound technological implications. Theoretical methods to address such issues face formidable challenges. Nanoscale systems may contain thousands of electrons and atoms, and often possess little symmetry. I will illustrate some recent advances in this area based on new computational methods and apply these techniques to systems ranging from clusters of a few dozen atoms to quantum dots containing thousands of atoms. Recent publications: Y. Zhou, Y. Saad, M.L. Tiago, and J.R. Chelikowsky: "Parallel SelfConsistentField Calculations via ChebyshevFiltered Subspace Acceleration,'' Phys. Rev. E 74, 066704 (2006). M.L. Tiago, Y. Zhou, M.M.G. Alemany, Y. Saad, J.R. Chelikowsky: "The Evolution of Magnetism in Iron from the Atom to the Bulk,'' Phys. Rev. Lett. 97, 147201 (2006). M. Lopez del Puerto, M.L. Tiago, and J.R. Chelikowsky: "Excitonic effects and optical properties of passivated CdSe clusters,'' Phys. Rev. Lett. 97, 096401 (2006).  
Matteo Cococcioni (University of Minnesota Twin Cities)  A consistent, linearresponse approach to LDA+U  
Abstract: Hubbard Ucorrected DFT functionals have been very successful in describing several stronglycorrelated systems for which "standard" approximations to DFT fail. Unfortunately no explicit expression exists for the effective electronic interaction parameter (the Hubbard U) contained in the corrective ("+U") functional and semiempirical estimates have been often used to determine its value. In this talk, after a general introduction to the LDA+U method, I will present our linear response approach to the evaluation of the Hubbard U [1]. Within this approach the onsite electronic coupling is computed from the response of the considered system to a shift in the potential acting on its correlated atomic states. Specifically, it is evaluated as the difference between the inverse of the bare and fully interacting response matrices. The U we obtain thus corresponds to the effective (atomically averaged) interaction between electrons that are located on the same site. In this way the strength of the "+U" correction is consistently evaluated from the same DFT scheme we aim to correct; the LDA+U is transformed in a completely abinitio method with no need for any empirical evaluation of the effective coupling. The results are also largely independent on the choice of the localized orbitals: the same occupation matrix that enters the expression of the "+U" correction is consistently used to compute the effective interaction parameter. With this approach we successfully studied the structural, electronic, chemical and electrochemical properties of several transition metals compounds. Examples of applications will include minerals in the Earth's interior [1], cathode materials for nextgeneration lithiumion batteries [2] and catalysis reactions on molecules [3]. [1] M. Cococcioni and S. de Gironcoli, PRB (2005). [2] F. Zhou, M. Cococcioni, A. C. Marianetti, D. Morgan and G. Ceder, PRB (2004). [3] H. J. Kulik, M. Cococcioni, D. Scherlis and N. Marzari, PRL (2007).  
Ismaila Dabo (Massachusetts Institute of Technology)  Realspace corrections for electrostatic interactions in periodic boundary conditions  
Abstract: Joint work with Boris Kozinsky (Department of Physics, MIT), Nicholas E. SinghMiller, and Nicola Marzari (Department of Materials Science and Engineering, MIT). We address periodicimage errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three dimensional periodicity. We show that the difference between the periodic potential, straightforwardly obtained from a Fourier transform, and the exact potential can be characterized analytically. In light of this observation, we present an efficient realspace method to correct periodicimage errors, demonstrating that exponential convergence of the energy with respect to cell size can be achieved in practical periodic boundarycondition calculations. Comparing the method with existing schemes, we find that it is particularly advantageous for studying charged systems and systems exhibiting partial periodicity.  
Ernest R. Davidson (University of Washington)  Theoretical description of electrons in single molecule magnets  
Abstract: Single molecule magnets are usually based on transition metals with partially filled d shells. When several metal centers are involved this leads to molecules with many single occupied orbitals coupled into an intermediate spin state. Conventional methods of quantum chemistry are not able to deal with this situation, so the Heisenberg model hamiltonian is often used with parameters estimated from DFT calculations. Practical as well as logical problems with this approach will be discussed. Some of the difficulties with treating exchange in DFT for open shell systems will be presented.  
Kaushik Dayal (University of Minnesota Twin Cities)  Objective structures and their applications  
Abstract: Same abstract as the 7/24 poster session.  
Amélie Deleurence (École Nationale des PontsetChaussées (ENPC))  Modelling of local defects in crystals  
Abstract: Same abstract as the 7/24 poster session.  
JeanLuc Fattebert (Lawrence Livermore National Laboratory)  Realspace finite difference method for O(N) firstprinciples molecular dynamics with plane waves accuracy  
Abstract: Representing the electronic structure in Density Functional Theory (DFT)
by a set of localized wave functions discretized on a realspace mesh
essentially leads to a linear scaling of the computational cost with
the size of the physical system.
This can be achieved by formulating the DFT energy functional
in terms of general nonorthogonal orbitals which are then optimized
under localization constraints (spatial confinement).
Multigrid preconditioning and a block version of Anderson's
extrapolation scheme are used to accelerate convergence towards the
ground state.
For localization regions  constraints  large enough,
one can reduce truncation error to a value smaller than discretization
error and achieve the level of accuracy of a Plane Waves calculation.
Accuracy is improved by allowing for flexible localization regions that
can adapt to the system.
This also reduces problems with local minima and enables energy
conserving BornOppenheimer molecular dynamics simulations.
Our implementation of this approach scales on hundreds of processors and
becomes competitive with Plane Waves codes around 500 atoms.
References: [1] J.L. Fattebert and F. Gygi, Phys. Rev. B 73, 115124 (2006) [2] J.L. Fattebert and F. Gygi, Comput. Phys. Comm. 162, 24 (2004) This work was performed under the auspices of the U.S. Department of Energy by University of California Lawrence Livermore National Laboratory under contract No. W7405Eng48. 

SeyedAlireza Ghasemi (Universität Basel)  A systematic method to explore possible silicon tip structures used in AFM  
Abstract: Same abstract as the 7/24 poster session.  
Stefan Goedecker (Universität Basel)  Wavelets for electronic structure calculations and electrostatic problems  
Abstract: Wavelets are a systematic localized basis set that is well suited for representing KohnSham orbitals. I will explain the algorithms that we are using in our new ABINIT wavelet program and show perfomance results. In the second part I will show how scaling functions can be used to solve electrostatic problems both for continuous and discrete charge distributions under various boundary conditions.  
Gary B. Green (The Aerospace Corporation)  Team 3: Associating earthorbiting objects detected by astronomical telescopes  
Abstract: Project description:
Astronomical telescopes detect the passage of an earthorbiting
object as a streak in an image. Over a period of months, it is
possible that many objects will pass through the field of view,
some appearing more than once. There are estimates of 100,000
objects in orbit that might be detected by high resolution
telescopes. A large field of view telescope may see 100
streaks a night. Most of these objects are space debris that
pose a hazard to operational satellites. There is keen interest
within the space community to discover and track all these
objects.
If the telescope sensor is properly instrumented, it is possible to obtain timetagged pairs of angles that relate the space object position to the sensor. With enough angle pairs, it is possible to estimate the position and velocity (the state) of the object, along with estimates of the uncertainties of these parameters. The workshop problem is to develop techniques to identify all the streaks made by each object. Streaks created by an object must somehow be associated with one another and disassociated from those made by other objects. One solution approach treats the state data as vectors in R6 and uses statistical clustering techniques for the association. A variation on this approach addresses physical properties of the orbits, sorting according to those least likely to change with small state variations. Regardless of the approach, there are several interesting aspects to the problem. Automatic streak detection is required, with transform techniques of interest. Orbit mechanics are essential to effective state estimation as well as clustering techniques. In addition, traditional clustering techniques are computationally taxing. A related problem is identification of asteroids that might pose a hazard to planet earth. References: Vallado, David A., Fundamentals of Astrodynamics and Applications, Edition 2, Microsoft Press, 2004; Milani, Andrea, "Three Short Lectures on Identifications and Orbit Determination," http://copernico.dm.unipi.it/~milani/preprints/preprint.html, 2006; Kaufman, L. and Rousseeuw, P., Finding Groups in Data  An Introduction to Cluster Analysis. Wiley Interscience 2005 Prerequisites: Required: computing proficiency demonstrated by knowledge of at least one compiler, one semester differential equations, one semester statistics Desired: one semester numerical analysis, familiarity with orbit mechanics and estimation theory. Keywords: orbit mechanics, astronomical telescopes, statistical clustering The Panstarrs telescope on Mount Haleakela in Hawaii will be used, among other tasks, to search for asteroids. However, using its 1.4 billion pixel sensor, it will also detect earthorbiting objects. 

Nicholas M. Harrison (Imperial College London)  Novel materials for quantum computing  
Abstract: The controlled transport of spin polarised electrons on a 1 nanometre length scale is a realistic prospect and could be the basis for new multifunctional devices with a component density an order of magnitude higher than current VLSI technology. The fundamental materials chemistry challenge is to produce a nanostructured semiconductor that is ferromagnetic at room temperature. Ideally the electronic and magnetic properties need to be robust but tunable through control of composition and structure. The results of recent high quality theoretical calculations on a number of pure carbon materials will be presented. A novel mechanism for long range magnetic coupling in extended pibonded systems will be discussed and documented with explicit calculations on graphene ribbons and defective graphene sheets. A putative ordered defect phase which gives rise to a semiconducting ground state that is ferromagnetic at room temperature will be presented. It will also be shown that the band gap and magnetic coupling may be controlled by varying the defect density.  
Pieter Hendrickx (University of Ghent (UG))  Conformational reinvestigation of two cyclic pentapeptides: to a generic approach in drug development  
Abstract: Same abstract as the 7/24 poster session.  
John R. Hoffman (Lockheed Martin Missiles and Space Company, Inc.)  Team 4: High dimensional, nonlinear, nonconvex optimization problems in the area of aircraft and vehicle design  
Abstract: Presently, when a physics motivated vehicle designer explores
vehicle
designs for a new concept, he is often faced with an enormous
range of
choices and constraints. For an example, an aircraft designer
has
Aircraft shape, fuel type, and engine as his main free
variables. While
his main constraints are dictated by the laws of physics
(weight, size,
power, lift, and stall). Additionally, he has his objective
which is
typically some combination/subset of acceleration,
maneuverability,
range, endurance, payload capacity (size, weight and power),
max and min
speeds, manufacturing cost, maintainability, reliability,
development
cost, takeoff length, landing length, noise footprint and other
items.
I am interested in examining the following problem: Given a set of performance objectives, how does one determine the space of designs available to the designer and find the optimal designs? How does the designer best visualize this space of options? Because he doesn't want just "the" answer, he wants to understand many aspects of the answer. While I'm interested in the general vehicle design problem, we will focus on aircraft design using a baseline tool that is to be determined as a concrete example with which we can test our ideas. 

Jürg Hutter (Universität Zürich)  Efficient KohnSham density functional calculations using the Gaussian and plane waves approach  
Abstract: The Gaussian and plane waves (GPW) approach combines the description of the KohnSham orbitals as a linear combination of Gaussian functions with a representation of the electron density in plane waves. The unique properties of Gaussian functions allow for a fast and accurate calculation of the density in the plane wave basis. The plane wave representation of the density leads to an easy solution of Poisson's equation and thereby a representation of the electrostatic potential. Matrix elements of this potential can be calculated using the same methods. The auxiliary representation of the density is further used in the calculation of the exchangecorrelation energy and potential. The resulting approach scales O(N log N) in the number of electrons and has many additional interesting features, namely, a small prefactor, early onset of linear scaling, and a nominal quadratic scaling in the basis set size for fixed system size. The GPW method is combined with a direct optimization of the subspace of occupied KohnSham orbitals using an orbital transformation (OT) method. A variation of this method has recently been implemented that only requires matrix multiplications. The method combines a small prefactor with efficient implementation on parallel computers, thereby shifting the break even point with linear scaling algorithms to much larger systems. A strategy to combine the OT method with sparse linear algebra will be outlined.  
Olexandr Isayev (Jackson State University)  An ab initio molecular dynamics simulation of solid CL20: mechanism and kinetics of thermal decomposition  
Abstract: Same abstract as the 7/24 poster session.  
Changho Kim (Korea Advanced Institute of Science and Technology (KAIST))  Numerical method for solving stochastic differential equations with nonGaussian noise  
Abstract: Same abstract as the 7/24 poster session.  
David Langreth (Rutgers University)  Van der Waals interactions in density functional theory  
Abstract: To understand biostructures, soft matter, and other abundant sparse systems, one must account for both strong local atomic bonds and weak nonlocal van der Waals (vdW) forces between atoms which are sometimes separated by empty space. A fully nonlocal density functional, vdWDF [1,3], now including a selfconsistent potential [2,3], will be described. It has had a number of promising applications [3], some of which will be presented, including polymer crystals, metalorganicframework structures, and nucleic acids. [1] Phys. Rev. Lett. 92, 246401 (2004); [2] condmat/0703442v1; [3] Much of the vdWDF work has been a ChalmersRutgers collaboration.  
Arash A. Mostofi (University of Cambridge)  Linearscaling densityfunctional calculations with planewaves  
Abstract: A number of reasons have resulted in planewaves becoming one of the basis sets of choice for simulations based on densityfunctional theory, for example: the kinetic energy operator is diagonal in momentum space; quantities are switched efficiently between real space and momentum space using fastFourier transforms; the atomic forces are calculated by straightforward application of the HellmannFeynman theorem; the completeness of the basis is controlled systematically with a single parameter. The resulting simulations require a computational effort which scales as the cube of the systemsize, which makes the cost of largescale calculations prohibitive. For this reason there has been much interest in developing methods whose computational cost scales only linearly with systemsize and hence bringing to bear the predictive power of densityfunctional calculations on nanoscale systems. At first sight the extended nature of planewaves makes them unsuitable for representing the localised orbitals of linear scaling methods. In spite of this, we have developed ONETEP (OrderN Electronic Total Energy Package), a linearscaling method based on planewaves which overcomes the above difficulty and which is able to achieve the same accuracy and convergence rate as traditional cubicscaling planewave calculations.  
Alexey Neelov (Universität Basel)  ParticleScaling function (P3S) algorithm for electrostatic problems in free boundary conditions  
Abstract: Same abstract as the 7/24 poster session.  
Christian Ochsenfeld (EberhardKarlsUniversität Tübingen)  A Linearscaling AObased MP2 method for large molecules by rigorous integral estimates  
Abstract: Describing electron correlation effects for large molecules is a major challenge for quantum chemistry due to the strong increase of the computational effort with molecular size. In order to overcome this limitation, we present a rigorous method based on an AOformulation of MP2 theory, which allows to avoid the conventional fifthpower scaling of MOMP2 theory and to reduce the scaling to linear without sacrificing accuracy. The key feature of our method are multipolebased integral estimates (MBIE), which account for the 1/R coupling in twoelectron integrals and allow to rigorously preselect integral products in AOMP2 theory. Here, the magnitude of products decays at least with 1/R**4, so that a linearscaling behavior can be achieved by numerical thresholding without sacrificing any accuracy. The linearscaling increase of the computational effort is reached much earlier than for HF or DFT approaches: e.g. the exact behavior of products indicates a scaling of N**1.0 from one to two DNA basepairs for a 631G* basis. The number of significant elements in the pseudodensity matrices and of shell pairs hints to a very similar linearscaling behavior for larger basis sets studied up to ccpVQZ. First results of a preliminary implementation show that an early crossover to conventional MP2 schemes below two DNA base pairs is observed, while already for a system with four DNA base pairs wins are at least a factor of 16.  
Shantanu Roy (Universität Basel)  A BellEvansPolanyi principle for molecular dynamics trajectories and its implications for global optimization  
Abstract: Same abstract as the 7/24 poster session.  
Prasanjit Samal (University of Minnesota Twin Cities)  Uniqueness of the densitytopotential mapping in excitedstate densityfunctional theory  
Abstract: Same abstract as the 7/24 poster session.  
Andreas Savin (Université de Paris VI (Pierre et Marie Curie))  Dealing with spatial regions  
Abstract: Chemists are used to see molecules in three dimensions, and think of the molecular properties often related to specific regions of space. This is a good source of inspiration for theoretical methods, but efficient algorithms for a mathematical treatment of models needing, e.g., integration in arbitrary, flexible regions in 3D are still needed.  
Viktor N. Staroverov (University of Western Ontario)  KohnSham methods for implicit density functionals  
Abstract: Density functional theory calculations with a certain class of approximations to the KohnSham exchangecorrelation energy require an indirect evaluation of the functional derivative of an implicit functional. Although the formal prescription for obtaining this derivative is known, there are fundamental pitfalls in its practical implementation using discrete basis set representations of the operators. We discuss several pragmatic solutions to this problem and compare their advantages in various applications.  
Gabriel Stoltz (École Nationale des PontsetChaussées (ENPC))  Local exchange potentials: A mathematical viewpoint  
Abstract: Work in collaboration with Eric Cancès (CERMICS), Ernest R. Davidson (Department of Chemistry, University of Washington), Artur F. Izmaylov, Gustavo Scuseria and Viktor N. Staroverov (Department of Chemistry, Rice University). This work reviews and presents in a unified fashion several wellknown local exchange potentials, such as the Slater potential, Optimized Effective Potentials and their approximations (KLI, CEDA local potentials) and the recently proposed Effective Local Potential. We provide alternative derivations of some of these wellknown potentials, mainly based on variational arguments (the local exchange potential being defined as the best approximation of the nonlocal HartreeFock operator in some least square sense). The remaining potentials are approximate solutions of the socalled OEP integral equation, and can be recovered through convenient approximations of the resolvent of the Hamiltonian operator.  
Mark A. Stuff (General Dynamics Advanced Information Systems)  Team 5: Size and shape comparisons from noisy, unlabeled, incomplete configurations of landmarks in threedimensional space  
Abstract: Traditional noninvasive sensing technologies have generated information about only one or two dimensional projections of objects of interest. But the use of arrays of sensor components, and opportunities to rapidly move such arrays around objects of interest are enabling the practical generation of many forms of threedimensional data. For example, in acoustics there has been steady progression from onedimensional echo trains, to twodimensional acoustic images, to modern threedimensional reconstructions, on scales from ultrasound wavelengths to global seismic surveys. Similarly, threedimensional tomographic reconstructions from xrays are now commonly used to resolve ambiguities in traditional twodimensional xray images.
As more threedimensional data becomes available, the value of automatic tools for utilizing such data increases. Several desired applications need methods by which to automate the finding of correspondences between threedimensional data sets. These threedimensional data sets frequently share many geometric characteristics, but also have significant differences, due to differences in data collection geometries, changes in sensor capabilities, temporal changes in the object of interest, and noise in the data. One approach to finding unknown coordinate transformations, which are needed to align multidimensional data sets, is to require an expert to examine each set and label certain common landmarks. If sufficient landmarks, having the same unique labels can be found in both sets, the threedimensional coordinates of the landmarks enable the coordinate transformation to be estimated. This is like aligning images of faces, by first extracting the coordinates the tips of the noses, the left corners of the mouths, the bases of the right earlobes, etc. But when no prior expertise is available, we need methods of estimating the transformation from set of automatically generated coordinates of 'interesting' locations (unlabeled landmarks). We expect that a significant subset of corresponding unlabeled landmarks may exist somewhere in the data set to which we need to compare. To solve our alignment problems, we need to devise automated methods to robustly find a pair of large subsets from a pair of sets of unlabeled landmarks, such that the subsets have similar geometric characteristics.
Does there exist a rigid motion mapping the configuration of red points onto a subset of the blue points? If so, what is the blue subset, and what is the rigid motion? If not, how much deformation of the red configuration is needed to make it so? In principle, these problems can be solved by exhaustively comparing every possibility, but the level of effort grows exponentially fast with the number of landmarks. Our goal will be to find and test new approaches to this problem, seeking to devise algorithms which are robust and far more efficient. References:
Prerequisites: Basics of linear algebra and matrix theory, basic computer programming skills, elementary Euclidean geometry Desired: Ability to bring relevant ideas from one or more of geometry, invariant theory, optimization theory, graph theory, combinatorics, or something else. 

Michael Teter (Cornell University)  Precision problems in density functional development for better molecular modeling  
Abstract: Same abstract as the 7/24 poster session.  
Walter Thiel ( MaxPlanckInstitut für Kohlenforschung)  QM/MM studies on enzymes  
Abstract: The lecture will report on recent progress in combined quantum
mechanical / molecular mechanical (QM/MM) approaches for
modeling
chemical reactions in large biomolecules. After a brief outline
of
the theoretical background and the chosen strategy [1], we
address
freeenergy QM/MM calculations as well as the use of accurate
correlated ab initio QM methods in QM/MM work. Case studies are
presented for biocatalysis by phydroxybenzoate hydroxylase
[2,3]
and cytochrome P450cam [4,5].
[1] H. M. Senn, W. Thiel, Top. Curr. Chem. 2007, 268,
173290. [2] H. M. Senn, S. Thiel, W. Thiel, J. Chem. Theory Comput. 2005, 1, 494505. [3] F. Claeyssens, J. N. Harvey, F. R. Manby, R. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schuetz, S. Thiel, W. Thiel, H.J. Werner, Angew. Chem. Int. Ed. 2006, 45, 68566859. [4] J. C. Schoeneboom, F. Neese, W. Thiel, J. Am. Chem. Soc. 2005, 127, 58405853. [5] A. Altun, V. Guallar, R. A. Friesner, S. Shaik, W. Thiel, J. Am. Chem. Soc. 2006, 128, 39243925. 

Donald G. Truhlar (University of Minnesota Twin Cities)  New density functionals: a meta GGA and three hybrid meta GGAs with good performance for thermochemistry, thermochemical kinetics, noncovalent interactions, and spectroscopy  
Abstract: In work carried out with Yan Zhao, we have developed a suite of hybrid meta exchangecorrelation functionals, including three hybrid meta generalized gradient approximations (hybrid meta GGAs) called M06, M062X, and M06HF and one local meta GGA, called M06L. The M06 and M06L functionals are parametrized including both transition metals and nonmetals, whereas the M062X and M06HF functionals are highnonlocality functionals with double the amount of nonlocal exchange (2X) as compared to M06 and 100% HartreeFock exchange, respectively, and they are parametrized only for nonmetals. We have assessed these four functionals by comparing their performance to that of other functionals and other theoretical results for 403 accurate energetic data in 29 diverse databases, including ten databases for thermochemistry, four databases for kinetics, eight databases for noncovalent interactions, three databases for transition metal bonding, one database for metal atom excitation energies, and three databases for molecular excitation energies. We have also tested the performance of these 17 methods for three databases containing 40 bond lengths and for databases containing 38 vibrational frequencies and 15 vibrational zero point energies. We recommend the M062X functional for applications involving maingroup thermochemistry, kinetics, noncovalent interactions, and electronic excitation energies to valence and Rydberg states. We recommend the M06 functional for applications in organometallic and inorganometallic chemistry and for noncovalent interactions. We recommend the M06HF functional for all maingroup spectroscopy, and we recommend the local M06L functional for calculations on large systems, where a local functional is very cost efficient. An overview of this work will be presented.  
Erkan Tüzel (North Dakota State University)  Mesoscopic model for the fluctuating hydrodynamics of binary and ternary mixtures  
Abstract: Same abstract as the 7/24 poster session.  
Yan Alexander Wang (University of British Columbia)  OrbitalCorrected OrbitalFree density functional theory  
Abstract: Density functional theory (DFT) has been firmly established as one of the most widely used firstprinciples quantum mechanical methods in many fields. Each of the two ways of solving the DFT problem, i.e., the traditional orbitalbased KohnSham (KS) and the orbitalfree (OF) [1] schemes, has its own strengths and weaknesses. We have developed a new implementation of DFT, namely orbitalcorrected OFDFT (OODFT) [2], which coalesces the advantages and avoids the drawbacks of OFDFT and KSDFT and allows systems within different chemical bonding environment to be studied at a much lower cost than the traditional selfconsistent KSDFT method. For the cubicdiamond Si and the facecenteredcubic Ag systems, OODFT accomplishes the accuracy comparable to fully selfconsistent KSDFT with at most two nonselfconsistent iterations [2] via accurately evaluating the total electronic energy before reaching the full selfconsistency [25]. Furthermore, OODFT can achieve linear scaling by employing currently available linearscaling KSDFT algorithms and may provide a powerful tool to treat large systems of thousands of atoms within different chemical bonding environment much more efficiently than other currently available linearscaling DFT methods. Our work also provides a new impetus to further improve OFDFT method currently available in the literature. [1] Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Kluwer, Dordrecht, 2000), p. 117. [2] B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (2006). (Communication) [3] “An Accurate Total Energy Density Functional,” B. Zhou and Y. A. Wang, Int. J. Quantum Chem. (in press). [4] “The Total Energy Evaluation in the Strutinsky Shell Correction Method,” B. Zhou and Y. A. Wang, J. Chem. Phys. (in press). [5] “Accelerating the Convergence of the Total Energy Evaluation in Density Functional Theory Calculations,” B. Zhou and Y. A. Wang, J. Chem. Phys. (submitted).  
Renata Wentzcovitch (University of Minnesota Twin Cities)  Materials at ultrahigh PTs: the coming of age of planetary materials theory  
Abstract: DFT based approaches permit the determination of structural and thermodynamic properties of materials with sufficiently useful accuracy to allow one to address states and properties of planetary interiors. I will make a brief review of areas in mineral physics problems that have recently experienced much progress and are shedding light on fundamental problems in planetary sciences. Research supported by NSF/EAR and NSF/ITR programs.  
Tomasz A. Wesolowski (Université de Genève)  Orbitalfree embedding potential: properties, approximations, and the use in computer simulations to couple quantum chemical and classical levels of description  
Abstract: Practical applications of oneelectron equations for embedded orbitals (Eqs. 2021 in Ref. [1])
hinge on the availability of explicit density functionals to approximate adequately the exchangecorrelation energy and the nonadditive kinetic energy. The former quantity is defined as in the KohnSham formulation
of density functional theory, whereas the latter one arises from the use of orbitals (/embedded orbitals/) for only
a selected component of the total electron density in the applied formal framework. The quality of the /shifts /of the electronic properties of a chemical species due to its condensed phase
environment calculated by means of Eqs. 2021 of Ref. [1] is determined by the kineticenergyfunctional
dependent component of the total effective potential.
In this work, our recent works concerning the development and testing of systemindependent
approximations this component of the embedding potential. and selected representative applications
to study details of the electronic structure of embedded systems in condensed phase [2,3] are reviewed.
[1] T.A. Wesolowski & A. Warshel, /J. Phys. Chem./ *97* (1993), 8050.
[2] M. Zbiri, C. Daul, and T.A. Wesolowski, /Journal of Chemical Theory and Computation / *2* (2006) 1106. [3] J. Neugebauer, C.R. Jacob, T.A. Wesolowski, E.J. Baerends, /J. Phys. Chem. A./ *109* (2005) 7805. 

Dexuan Xie (University of Wisconsin)  New numerical algorithms and software for minimizing biomolecular potential energy functions  
Abstract: Same abstract as the 7/24 poster session.  
Lisa Zhang (Lucent Technologies Bell Laboratories)  Team 6: Wavelength assignment and conversion in optical networking  
Abstract: Today's optical telecommunication networks carry audio, video
and data
traffic over fiber optics at extremely high bit rates. The
design of
such networks encompasses a range of challenging combinatorial
optimization problems. Typically, these problems are
computationally
hard even for restricted special cases. In this project we
study how to
assign wavelengths and place equipment so as to carry a set of
traffic
demands in large scale optical networks.
Our design problems are motivated by a popular optical technology called Wavelength Division Multiplexing (WDM). In this setting each fiber is partitioned into a fixed number of wavelengths and demands sharing a common fiber must be transported on distinct wavelengths. A demand stays on the same wavelength along its routing path as much as possible. When this is infeasible, we can either deploy an extra fiber for the demand to continue on the same wavelength; or place a wavelength converter for the demand to continue on a different wavelength. Both options incur cost. One objective is to assign wavelengths and place converters in an advantageous way so as to minimize the total cost. In this project we explore algorithms and heuristics for assigning wavelengths and placing converters. The goals include studying the tradeoff between optimality and complexity and understanding the gap between theoretical bounds and practical performance. References: [1] Matthew Andrews and Lisa Zhang, Complexity of Wavelength Assignment in Optical Network Optimization. (Please see Section VI.) Proceedings of IEEE INFOCOM 2006. Barcelona, Spain, April 2006. http://cm.belllabs.com/~ylz/2006.coloring4.pdf [2] C. Chekuri, et al. Design Tools for Transparent Optical Networks. Bell Labs Technical Journal. Vol. 11, No. 2, pp. 129143, 2006. Prerequisite: Required: One semester of algorithms; One semester of theory of computing; One semester of programming. Desired: Knowledge of Python and CPLEX. Keywords: Analysis of algorithms, combinatorial optimization, implementation of heuristics 
Hoda AbdelAal Bettley  University of Manchester  7/22/2007  8/3/2007 
Nikhil Chandra Admal  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Haseena Ahmed  Iowa State University  8/7/2007  8/17/2007 
Natalia Alexandrov  NASA Langley Research Center  8/7/2007  8/18/2007 
Jungha An  University of Minnesota Twin Cities  9/1/2005  8/31/2007 
Douglas N. Arnold  University of Minnesota Twin Cities  7/15/2001  8/31/2008 
Donald G. Aronson  University of Minnesota Twin Cities  9/1/2002  8/31/2007 
Nii AttohOkine  University of Delaware  7/22/2007  8/3/2007 
Paul W. Ayers  McMaster University  7/29/2007  8/3/2007 
Radu V. Balan  Siemens Corporate Research, Inc.  8/7/2007  8/17/2007 
Suman Balasubramanian  Mississippi State University  8/7/2007  8/18/2007 
Eric Barth  Kalamazoo College  7/22/2007  8/3/2007 
Daniel J. Bates  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Axel D. Becke  Dalhousie University  7/31/2007  8/4/2007 
Guy Bencteux  Électricité de France  7/22/2007  8/3/2007 
Yermal Sujeet Bhat  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Dan Bolintineanu  University of Minnesota Twin Cities  7/24/2007  8/3/2007 
Stephen Bond  University of Illinois at UrbanaChampaign  7/22/2007  8/3/2007 
Sara Bonella  Scuola Normale Superiore  7/23/2007  8/3/2007 
Sebastien Boyaval  Ecole Nationale des Ponts et Chaussees  7/22/2007  8/4/2007 
Richard J. Braun  University of Delaware  8/7/2007  8/18/2007 
Leslie Button  Corning  7/22/2007  8/3/2007 
Vivaldo L. Campo  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Eric Cances  CERMICS  7/22/2007  8/4/2007 
Michael Case  Clemson University  8/7/2007  8/19/2007 
Matt Challacombe  Los Alamos National Laboratory  7/29/2007  8/3/2007 
Adam Chamberlin  University of Minnesota Twin Cities  7/24/2007  8/3/2007 
James R. Chelikowsky  University of Texas  7/31/2007  8/3/2007 
Qiang Chen  University of Delaware  8/7/2007  8/18/2007 
Prince Chidyagwai  University of Pittsburgh  8/7/2007  8/17/2007 
TingLan Chin  University of Minnesota Twin Cities  7/25/2007  8/3/2007 
Jun Kyung Chung  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Giovanni Ciccotti  Università di Roma "La Sapienza"  7/22/2007  8/3/2007 
Matteo Cococcioni  University of Minnesota Twin Cities  7/31/2007  8/3/2007 
Christopher J. Cramer  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Ismaila Dabo  Massachusetts Institute of Technology  7/27/2007  8/3/2007 
Derek Jordan Dalle  University of Minnesota Twin Cities  8/7/2007  8/18/2007 
Bonhommeau Andre David  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Ernest R. Davidson  University of Washington  7/31/2007  8/4/2007 
Kaushik Dayal  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Amélie Deleurence  École Nationale des PontsetChaussées (ENPC)  7/22/2007  8/4/2007 
Lisa Driskell  Purdue University  8/7/2007  8/17/2007 
Ying Wai Fan  Emory University  8/7/2007  8/17/2007 
Brendan Farrell  University of California  8/7/2007  8/18/2007 
JeanLuc Fattebert  Lawrence Livermore National Laboratory  7/31/2007  8/3/2007 
Olalla Nieto Faza  University of Minnesota Twin Cities  7/24/2007  8/3/2007 
Laura Gagliardi  Université de Genève  7/22/2007  8/3/2007 
Timur Gatanov  Harvard University  7/22/2007  8/3/2007 
SeyedAlireza Ghasemi  Universität Basel  7/22/2007  8/4/2007 
Manik Ghosh  Kyungpook National University  7/22/2007  8/3/2007 
Stefan Goedecker  Universität Basel  7/31/2007  8/4/2007 
Yejun Gong  Michigan Technological University  8/7/2007  8/17/2007 
Kun Gou  Texas A & M University  8/7/2007  8/17/2007 
Jason E. Gower  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Gary B. Green  The Aerospace Corporation  8/7/2007  8/18/2007 
Chad Michael Griep  University of Rhode Island  8/7/2007  8/17/2007 
Sergei Grudinin  Forschungszentrum Jülich  7/22/2007  8/3/2007 
Venkata Suresh Reddy Guthikonda  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Jeffrey Haack  University of Wisconsin  8/7/2007  8/17/2007 
Woods Halley  University of Minnesota Twin Cities  7/24/2007  8/3/2007 
Nicholas M. Harrison  Imperial College London  7/29/2007  8/2/2007 
Carsten Hartmann  Free University of Berlin  7/25/2007  8/3/2007 
Pieter Hendrickx  University of Ghent (UG)  7/21/2007  8/5/2007 
Milena Hering  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Andres Heyden  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Tony Hill  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
John R. Hoffman  Lockheed Martin Missiles and Space Company, Inc.  8/8/2007  8/18/2007 
Benjamin J. Howard  University of Minnesota Twin Cities  9/1/2006  8/21/2007 
Jingwei Hu  University of Wisconsin  8/7/2007  8/17/2007 
Xueying Hu  University of Michigan  8/7/2007  8/17/2007 
Yi Huang  Kent State University  8/7/2007  8/17/2007 
Jürg Hutter  Universität Zürich  7/31/2007  8/4/2007 
Olexandr Isayev  Jackson State University  7/22/2007  8/4/2007 
Mark Iwen  University of Michigan  8/7/2007  8/17/2007 
Alexander Izzo  Bowling Green State University  7/22/2007  8/4/2007 
Rashi Jain  New Jersey Institute of Technology  8/7/2007  8/17/2007 
Richard D. James  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Dan Karls  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Abdelouahab Kenoufi  Universität Basel  7/28/2007  8/4/2007 
Changho Kim  Korea Advanced Institute of Science and Technology (KAIST)  7/22/2007  8/4/2007 
Hyungjun Kim  California Institute of Technology  7/22/2007  8/4/2007 
MoonChang Kim  Seoul National University  8/8/2007  8/18/2007 
SiJo Kim  Andong National University  7/23/2007  8/3/2007 
Soojeong Kim  University of Iowa  8/30/2007  1/20/2008 
Debra Knisley  East Tennessee State University  8/19/2007  6/1/2008 
Leeor Kronik  Weizmann Institute of Science  7/22/2007  8/3/2007 
Mandar Kulkarni  University of Alabama at Birmingham  8/7/2007  8/17/2007 
Yuen Yick Kwan  Purdue University  8/7/2007  8/17/2007 
SongHwa Kwon  University of Minnesota Twin Cities  8/30/2005  8/31/2007 
David Langreth  Rutgers University  7/31/2007  8/3/2007 
Claude Le Bris  École Nationale des PontsetChaussées (ENPC)  7/22/2007  8/4/2007 
Frédéric Legoll  École Nationale des PontsetChaussées  7/22/2007  8/4/2007 
Anton Leykin  University of Minnesota Twin Cities  8/16/2006  8/15/2008 
Qizhen Li  University of Nevada  7/22/2007  8/4/2007 
Xiantao Li  Pennsylvania State University  7/23/2007  8/3/2007 
Hstau Y Liao  University of Minnesota Twin Cities  9/2/2005  8/31/2007 
Florence J. Lin  University of Southern California  7/25/2007  8/3/2007 
Liping Liu  California Institute of Technology  7/22/2007  8/3/2007 
Xinlian Liu  Hood College  7/22/2007  8/3/2007 
Yun Liu  University of Minnesota Twin Cities  8/8/2007  8/17/2007 
Marie Lopez del Puerto  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Jianfeng Lu  Princeton University  7/21/2007  8/3/2007 
Laura Lurati  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Hannah Markwig  University of Minnesota Twin Cities  9/1/2006  8/31/2007 
Glenn Martyna  IBM Corporation  7/22/2007  8/3/2007 
Nicola Marzari  Massachusetts Institute of Technology  7/29/2007  8/1/2007 
Timur Milgrom  Clemson University  8/7/2007  8/18/2007 
Julie C. Mitchell  University of Wisconsin  7/22/2007  8/2/2007 
Michal Mlejnek  Corning  7/22/2007  8/3/2007 
Darin Mohr  University of Iowa  8/7/2007  8/18/2007 
Robert Molt Jr  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Arash A. Mostofi  University of Cambridge  7/30/2007  8/3/2007 
Alexey Neelov  Universität Basel  7/22/2007  8/4/2007 
Jiawang Nie  University of Minnesota Twin Cities  9/1/2006  8/31/2007 
Mechie Nkengla  University of Illinois  8/7/2007  8/17/2007 
Christian Ochsenfeld  EberhardKarlsUniversität Tübingen  7/30/2007  8/3/2007 
Vincent QuennevilleBelair  McGill University  8/7/2007  8/18/2007 
Aravind Rammohan  Corning  7/22/2007  8/3/2007 
Fernando Reitich  University of Minnesota Twin Cities  8/8/2007  8/17/2007 
Andres Reyes  Universidad Nacional de Colombia  7/22/2007  8/4/2007 
Shantanu Roy  Universität Basel  7/22/2007  8/4/2007 
Yousef Saad  University of Minnesota Twin Cities  7/30/2007  8/3/2007 
Prasanjit Samal  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Julien Saur  École Nationale des PontsetChaussées (ENPC)  7/22/2007  8/4/2007 
Andreas Savin  Université de Paris VI (Pierre et Marie Curie)  7/31/2007  8/3/2007 
Abdallah SayyedAhmad  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Arnd Scheel  University of Minnesota Twin Cities  7/15/2004  8/31/2007 
Gustavo E. Scuseria  Rice University  7/29/2007  8/3/2007 
Chehrzad Shakiban  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Josef Aaron Sifuentes  Rice University  8/7/2007  8/18/2007 
Viktor N. Staroverov  University of Western Ontario  7/31/2007  8/4/2007 
Gabriel Stoltz  École Nationale des PontsetChaussées (ENPC)  7/22/2007  8/4/2007 
Mark A. Stuff  General Dynamics Advanced Information Systems  8/7/2007  8/18/2007 
Stephen Taylor  University of Auckland  7/21/2007  8/6/2007 
Helmi Temimi  Virginia Polytechnic Institute and State University  8/7/2007  8/18/2007 
Michael Teter  Cornell University  7/22/2007  8/4/2007 
Walter Thiel  MaxPlanckInstitut für Kohlenforschung  7/29/2007  8/3/2007 
Carl Toews  University of Minnesota Twin Cities  9/1/2005  8/31/2007 
Donald G. Truhlar  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Igor Tsukerman  University of Akron  7/22/2007  8/3/2007 
Mark E. Tuckerman  New York University  7/22/2007  8/3/2007 
Erkan Tüzel  North Dakota State University  7/22/2007  8/3/2007 
Paolo Valentini  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Kochuparambil Deenamma Vargheese  Corning  7/22/2007  8/3/2007 
Sorkin Viacheslav  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
John Voight  University of Minnesota Twin Cities  8/15/2006  8/31/2007 
Roman Voskoboynikov  University of Cambridge  7/22/2007  8/5/2007 
Rodolphe Vuilleumier  Université de Paris VI (Pierre et Marie Curie)  7/27/2007  8/2/2007 
Sinisa Vukovic  University of Toronto  7/22/2007  8/4/2007 
Feng Wang  Kent State University  7/22/2007  8/3/2007 
Ting Wang  University of Michigan  8/7/2007  8/17/2007 
Yan Alexander Wang  University of British Columbia  8/2/2007  8/3/2007 
Yilun Wang  Rice University  8/7/2007  8/17/2007 
Renata Wentzcovitch  University of Minnesota Twin Cities  7/31/2007  8/3/2007 
Tomasz A. Wesolowski  Université de Genève  7/29/2007  8/5/2007 
Jahmario Lemonte Williams  Mississippi State University  8/7/2007  8/18/2007 
Seongho Wu  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Dexuan Xie  University of Wisconsin  7/22/2007  8/4/2007 
Zhenqiu Xie  Purdue University  8/7/2007  8/17/2007 
Xiangrong Xin  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Jinglong Ye  Mississippi State University  8/7/2007  8/18/2007 
Hongchao Zhang  University of Minnesota Twin Cities  9/1/2006  8/31/2008 
Lisa Zhang  Lucent Technologies Bell Laboratories  8/7/2007  8/18/2007 
Yan Zhaw  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Jingjing Zheng  University of Minnesota Twin Cities  7/23/2007  8/3/2007 
Jintong Zheng  University of Delaware  8/7/2007  8/17/2007 
Weifeng Zhi  University of Kentucky  8/7/2007  8/18/2007 
Yunkai Zhou  Southern Methodist University  7/22/2007  8/4/2007 
Johannes Zimmer  University of Bath  7/22/2007  8/4/2007 