Computational chemistry has reached a stage of development where many chemical properties of both simple and complex systems may now be computed more accurately, more economically, or more speedily than they can be measured. Further advances in accuracy and practicality will depend on the development of both new theory and new algorithms, and mathematical techniques will play an important role in both of these areas. Improvements in computer hardware and software over the last few decades have contributed to the ability of computational and theoretical chemistry to achieve full partnership with experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize awarded to John Pople and Walter Kohn in 1998 highlighted the importance of the advances in computational chemistry. With massively parallel computers and with the development of parallel software for efficient exploitation of these high-end computers, we can anticipate that computational chemistry will continue to change the scientific landscape throughout the new century upon which we have embarked. The impact of these advances is expected to be broad and encompassing because chemical science is central to advances in areas such as materials design, biological sciences, environmental modeling, geophysics, energy generation and utilization, nanotechnology, and chemical manufacturing.

The advances in chemical theory and computations have built on interfaces with a number of areas of mathematics, including differential equations, linear and nonlinear algebra, optimization theory, probability theory, stochastic analysis, sampling theory, complex analysis, geometry, group theory, and numerical analysis. Further progress in computational chemistry will require that the ties between chemistry and mathematics be strengthened. The time is now ripe for the chemistry and mathematics communities to examine some of these problems together. This has not only the potential for an immense impact on chemistry but also the potential to open up new areas in mathematics, with nonlinear benefits similar to those that have occurred in fluid mechanics.

This IMA program will focus on issues in electronic structure, dynamics, and statistical mechanics, including both the mathematical underpinnings of modern molecular modeling and simulation and practical issues in state-of-the-art applications. Applications areas will include organic and inorganic chemistry, biochemistry, solid-state chemistry, nanochemistry, advanced materials, photochemistry, catalysis, and environmental chemistry.

The year will be organized around several specific themes highlighted by the workshops. Workshops will be in the following general areas, where improved use of mathematics is expected to make the most significant difference in the near future:

1. Electronic structure
2. Multiscale potentials for large systems
3. Solvation
4. Direct dynamics/chemical dynamics
5. Molecular dynamics
6. Coherence

Emphasis will be placed on mingling applied mathematicians with theoretical and computational chemists in each workshop. Mathematical challenges will be identified, and strategies for addressing these challenges will be proposed and developed.

Anne M. Chaka		National Institute of Standards and Technology
Weinan E	Mathematics and Program in Applied and Computational Mathematics	Princeton University
Bill Hase	Chemistry and Biochemistry	Texas Tech University
Michael J. Holst	Mathematics	University of California - San Diego
Claude Le Bris		École Nationale des Ponts et Chaussées and INRIA
Yousef Saad	Computer Science and Engineering	University of Minnesota
Tamar Schlick	Chemistry and Courant Institute of Mathematical Sciences	New York University
Donald G. Truhlar	Chemistry	University of Minnesota

The following scientists are confirmed or highly likely as long-term visitors during the program. Other long-term visitors are currently being arranged.

Name	Department	Affiliation	Period of Visit
Carlo Adamo	Laboratoire d'Electrochimie et de Chimie Analytique	École Nationale Supérieure de Chimie de Paris	4/3/09 - 6/27/09
Donald G. Aronson	Institute for Mathematics and its Applications	University of Minnesota	9/1/02 - 12/31/10
Brian Bies		Washington University	6/28/09 - 8/1/09
Bastiaan J. Braams		Emory University	9/28/08 - 11/8/08
Peter Brune	Department of Computer Science	University of Chicago	9/8/08 - 6/9/09
Sun Young Bu	Department of Mathematics	University of North Carolina	2/1/09 - 5/30/09
Maria-Carme T. Calderer	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Roberto Cammi	Facoltà di Scienze	Università di Parma, e-mail: roberto.cammi@unipr.it	11/14/08 - 12/20/08
Eric Cances	ENPC	CERMICS	9/1/08 - 12/23/08
Daniel M. Chipman	Radiation Laboratory	University of Notre Dame	9/14/08 - 12/14/08
Ilaria Ciofini	Laboratoire d'Electrochimie et de Chimie Analytique	École Nationale Supérieure de Chimie de Paris	4/3/09 - 6/27/09
Ludovica Cecilia Cotta-Ramusino	Department of Mathematics	Institut National de la Recherche Agronomique (INRA)	1/12/09 - 2/13/09
Kathryn Dabbs	Department of Mathematics	University of Tennessee	6/28/09 - 7/31/09
Luigi Delle Site		Max-Planck Institut für Polymerforschung	5/6/09 - 5/30/09
Daniel Dix	Department of Mathematics	University of South Carolina	1/1/09 - 6/30/09
Milka Nikolaeva Doktorova		Mount Holyoke College	6/28/09 - 7/31/09
Maria E. Esteban	Ceremade	Université de Paris-Dauphine	9/27/08 - 11/15/08
James W. Evans	Department of Mathematics	Iowa State University	3/15/09 - 5/22/09
József Z. Farkas	Department of Computing Science & Mathematics	University of Stirling	1/8/09 - 2/8/09
Daniel Flath	Department of Mathematics, Statistics and Computer Science	Macalester College	8/27/08 - 12/20/08, 6/29/09 - 7/31/09
Christopher Fraser	Department of Computer Science	University of Chicago	8/27/08 - 6/30/09
Stephen Fulling	Department of Mathematics	Texas A & M University	10/1/08 - 10/30/08
Laura Gagliardi	Department of Chemistry	University of Minnesota	1/1/09 - 2/28/09
Weiguo Gao	School of Mathematical Sciences	Fudan University	9/27/08 - 12/8/08
Carlos J. Garcia-Cervera	Department of Mathematics	University of California, Santa Barbara	9/2/08 - 12/12/08
Dhruv Goel	Department of Computer Science	University of Minnesota	6/29/09 - 7/31/09
Jay Gopalakrishnan		University of Florida	9/1/08 - 2/28/09
Timothy F. Havel	MIT Building NW-14	Massachusetts Institute of Technology	10/31/08 - 12/12/08
Jingfang Huang		University of North Carolina	12/30/08 - 5/31/09
Alexander Izzo	Department of Mathematics & Statistics	Bowling Green State University	9/1/08 - 6/30/09
Sookyung Joo	Department of Applied Mathematics	University of California, Santa Barbara	11/1/08 - 11/22/08
Markus Keel	Institute for Mathematics and its Applications	University of Minnesota	7/21/08 - 6/30/11
Anna Krylov	Department of Chemistry	University of Southern California	9/25/08 - 12/20/08
Claude Le Bris		CERMICS	9/11/08 - 5/30/09
Chiun-Chang Lee	Department of Mathematics	National Taiwan University	8/26/08 - 8/15/09
Benedict Leimkuhler	School of Mathematics	University of Edinburgh	5/3/09 - 5/23/09
Gilad Lerman	School of Mathematics	University of Minnesota	6/29/09 - 7/31/09
Mathieu Lewin	Département de Mathématiques	Université de Cergy-Pontoise	9/26/08 - 10/25/08
Tong Li	Department of Mathematics	University of Iowa	11/2/08 - 12/10/08
Hai Lin	Department of Chemistry	University of Colorado Denver	3/1/09 - 5/30/09
Tai-Chia Lin	Department of Mathematics	National Taiwan University	8/23/08 - 7/23/09
Mitchell Luskin	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Kevin W. Mclaughlin	Department of Chemistry	University of Wisconsin - River Falls	1/6/09 - 6/30/09
Amelia Ahlers McNamara		Macalester College	6/28/09 - 7/31/09
Michael Meaden	Department of Mathematics	Elmhurst College	6/28/09 - 7/31/09
David A. Micha	Departments of Chemistry and of Physics	University of Florida	5/1/09 - 5/31/09
Abdul Rehaman Moughal Shahi	Department of Physical Chemistry	Université de Genève	2/2/09 - 6/25/09
Isamu Onishi	Department of Mathematical and Life Sciences	Hiroshima University	11/1/08 - 1/17/09
Christoph Ortner	Mathematical Institute	University of Oxford	4/1/09 - 5/3/09
Maurizio Persico	Dipartimento di Chimica e Chimica Industriale	Università di Pisa	1/5/09 - 2/6/09
Matej Praprotnik		Max Planck Institute for Polymer Research	10/8/08 - 11/8/08
Fadil Santosa	Institute for Mathematics and its Applications	University of Minnesota	7/1/08 - 8/30/11
Andreas Savin	Laboratoire de Chimie Théorique	Université de Paris VI (Pierre et Marie Curie)	10/8/08 - 11/6/08
Arnd Scheel	School of Mathematics	University of Minnesota	9/1/08 - 6/30/09
Roman Schubert	Department of Mathematics	University of Bristol	10/5/08 - 11/8/08
L. Ridgway Scott	Department of Computer Science	University of Chicago	9/1/08 - 6/30/09
Jordan Richard Seering	Institute of Technology	University of Minnesota	6/28/09 - 7/31/09
Yuk Sham	Center for Drug Design	University of Minnesota	9/1/08 - 6/30/09
Heinz Siedentop	Mathematisches Institut	Ludwig-Maximilians-Universität München	9/22/08 - 12/19/08, 1/14/09 - 4/21/09
Robert D. Skeel	Department of Computer Science	Purdue University	3/29/09 - 6/27/09
Vladimir A. Sobolev	Department of Technical Cybernetics	Samara State University	2/16/09 - 3/16/09
Huan Sun	Department of Mathematics	Pennsylvania State University	2/5/09 - 6/10/09
Peter Takac	Fachbereich Mathematik	Universität Rostock	2/1/09 - 3/31/09
Donald G. Truhlar	Department of Chemistry	University of Minnesota	9/1/08 - 6/30/09
Steven M. Valone	Material Science and Technology Division	Los Alamos National Laboratory	9/7/08 - 11/22/08, 1/10/09 - 1/31/09, 5/7/09 - 6/8/09
Benjamin Weitz	Department of Mathematics	California Institute of Technology	6/15/09 - 9/10/09
Stephen Wiggins	Department of Mathematics	University of Bristol	1/10/09 - 6/30/09
Dexuan Xie	Department of Mathematical Sciences	University of Wisconsin	9/1/08 - 1/15/09
Xiang Xu	Department of Mathematics	Pennsylvania State University	1/26/09 - 6/1/09
Chao Yang	Computational Research Division	Lawrence Berkeley National Laboratory	9/8/08 - 11/8/08
Yi Zeng	Department of Mathematics	University of Illinois at Urbana-Champaign	6/28/09 - 7/31/09
Hao Zou		Macalester College	6/28/09 - 7/31/09

2008-2009
Name	Affiliation (Current or last known)
Hannah Callender	Department of Mathematics University of Portland
Xianjin Chen	Department of Mathematics University of Science and Technology of China
Ludovica Cotta-Ramusino	EPFL SB MATHGEOM LCVMM École Polytechnique Fédérale de Lausanne (EPFL)
Mark Herman	Department of Mathematics University of Rochester
Peter Hinow	Department of Mathematical Sciences University of Wisconsin
YunKyong Hyon	Division of Computational Sciences in Mathematics National Institute for Mathematical Sciences
Mark Iwen	Department of Mathematics Duke University
Srividhya Jeyaraman	The Biocomplexity Institute Indiana University
Yongfeng Li	Division of Space Life Sciences Universities Space Research Association
Tsvetanka Sendova	Department of Mathematics and Computer Science Bennett College
Andrew Stein	Department of Modeling and Simulation Novartis Institute for Biomedical Research
Erkan Tüzel	Department of Physics Worcester Polytechnic Institute
Zhian Wang	Department of Applied Mathematics Hong Kong Polytechnic University
Wei Xiong	Department of Mathematical Sciences Tsinghua University

Quick Links to Events
9/26-27/08	Tutorial: Mathematical and computational approaches to quantum chemistry
9/29-10/3/08	Workshop: Mathematical and Algorithmic Challenges in Electronic Structure Theory
11/2/08	Tutorial: Physics and Mathematics of Multiscale Modeling for Chemistry and Materials
11/3-7/08	Workshop: Development and Analysis of Multiscale Methods
12/7/08	Tutorial: Theories of Solvation within Quantum Chemistry
12/8-12/08	Workshop: Solvation
1/11/09	Tutorial: Fundamentals of Chemical Dynamics Simulations
1/12-16/09	Workshop: Chemical Dynamics: Challenges and Approaches
3/1/09	Tutorial: Introduction to Control, Coherence, and Dissipative Dynamics
3/2-6/09	Workshop: Coherence, Control, and Dissipation
5/15-16/09	Tutorial: Methods of Molecular Simulation
5/18-22/09	Workshop: Molecular Simulations: Algorithms, Analysis, and Applications