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IMA Thematic Year on

Mathematics and Chemistry

September 2008 - June 2009

The image depicts an adaptively generated mesh for molecular modeling of an mAChE tetramer with a total of 36,650. From Feature-preserving adaptive mesh generation for molecular modeling, by Zeyun Yu, Michael Holst, and Andrew McCammon.

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Note: Refer to this page periodically as it will be updated when more information becomes available.

· Long Term Visitors · 2008-2009 Postdoctoral Fellows

Quick Links to Events    Seminars

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
10/27-30/08 Hot Topics Workshop: Multi-manifold data modeling and applications
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
11/17-21/08 Hot Topics Workshop: Mixed-Integer Nonlinear Optimization: Algorithmic Advances and Applications
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
3/23-26/09 Hot Topics Workshop: Higher order geometric evolution equations: theory and applications from microfluidics to image understanding
5/4-8/09 Special Workshop: MOLCAS
5/17/09 Tutorial: Molecular dynamics
5/18-22/09 Workshop: Molecular simulations: algorithms, analysis, and applications
6/15-26/09 New directions short course: Applied algebraic topology
7/13-31/09 2009 summer program: Nonlinear conservation laws and applications

Organizing Committee:
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

Introduction:

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.

Long Term Visitors:

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 4/1/09 - 6/30/09
Donald G. Aronson Institute for Mathematics and its Applications University of Minnesota 9/1/02 - 8/31/09
John Baxter Institute for Mathematics and its Applications University of Minnesota 8/1/07 - 7/30/09
Bastiaan J. Braams Chemistry Department Emory University 9/28/08 - 11/8/08
Maria-Carme T. Calderer School of Mathematics University of Minnesota 9/1/08 - 6/30/09
Hannah Callender Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Roberto Cammi Facoltà di Scienze Università di Parma 11/1/08 - 12/21/08
Eric Cances ENPC CERMICS 8/25/08 - 12/14/08
Xianjin Chen Department of Mathematics Texas A & M University 9/1/08 - 8/31/09
Daniel M. Chipman Radiation Laboratory University of Notre Dame 9/14/08 - 12/13/08
Ilaria Ciofini Laboratoire d'Electrochimie et de Chimie Analytique École Nationale Supérieure de Chimie de Paris 4/1/09 - 6/30/09
Ludovica Cecilia Cotta-Ramusino Institute for Mathematics and its Applications University of Minnesota 10/1/07 - 8/30/09
Luigi Delle Site   Max-Planck Institut für Polymerforschung 9/23/08 - 11/8/08
Olivier Dubois   University of Minnesota 9/3/07 - 8/31/09
Weinan E Department of Mathematics and Applied Computational Mathematics Princeton University 5/10/09 - 5/30/09
Maria Esteban Ceremade Université de Paris IX (Paris-Dauphine) 9/27/08 - 11/15/08
James W. Evans Department of Mathematics Iowa State University 3/15/09 - 5/25/09
Daniel Flath Department of Mathematics and Computer Science Macalester College 9/1/08 - 12/20/08
Christopher Fraser Department of Computer Science University of Chicago 9/1/08 - 6/30/09
Stephen Fulling Department of Mathematics Texas A & M University 10/1/08 - 10/31/08
Laura Gagliardi Department of Physical Chemistry Université de Genève 1/1/09 - 2/28/09
Weiguo Gao   Fudan University 9/1/08 - 12/13/08
Carlos Garcia-Cervera Department of Mathematics University of California 9/2/08 - 12/12/08
Jayadeep Gopalakrishnan Department of Mathematics University of Florida 9/1/08 - 2/28/09
Mark Herman Department of Mathematics Virginia Polytechnic Institute and State University 9/1/08 - 8/31/09
Peter Hinow Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Jingfang Huang Department of Mathematics University of North Carolina 12/8/08 - 5/30/09
Yunkyong Hyon Department of Mathematics Pennsylvania State University 9/1/08 - 8/31/09
Mark Iwen Department of Mathematics University of Michigan 9/1/08 - 8/31/09
Alexander Izzo Department of Mathematics and Statistics Bowling Green State University 9/1/08 - 6/1/09
Srividhya Jeyaraman School of Informatics Indiana University 9/1/08 - 8/31/09
Lijian Jiang Department of Mathematics Texas A & M University 9/1/08 - 8/31/10
Robert V. Kohn Courant Institute of Mathematical Sciences New York University 10/27/08 - 11/14/08
Anna Krylov Department of Chemistry University of Southern California 9/25/08 - 12/25/08
Claude Le Bris   CERMICS 9/10/08 - 5/30/09
Benedict Leimkuhler School of Mathematics University of Edinburgh 5/1/09 - 6/30/09
Mathieu Lewin Département de Mathématiques Université de Cergy-Pontoise 9/25/08 - 10/25/08
Tong Li Department of Mathematics University of Iowa 10/1/08 - 12/31/08
Yongfeng Li School of Mathematics Georgia Institute of Technology 9/1/08 - 8/31/09
Hai Lin Department of Chemistry University of Colorado 3/1/09 - 5/30/09
Tai-Chia Lin Department of Mathematics National Taiwan University 8/1/08 - 7/31/09
Chun Liu Department of Mathematics Pennsylvania State University 9/1/08 - 8/31/10
Mitchell Luskin School of Mathematics University of Minnesota 9/1/08 - 6/30/09
Vasileios Maroulas Department of Statistics and Operations Research University of North Carolina 9/1/08 - 8/31/10
Kevin W. Mclaughlin Department of Chemistry University of Wisconsin - River Falls 1/1/09 - 6/30/09
David A. Micha Departments of Chemistry and of Physics University of Florida 5/1/09 - 5/31/09
Maurizio Persico Dipartimento di Chimica e Chimica Industriale Università di Pisa 1/5/09 - 2/13/09
Matej Praprotnik Theory Group Max Planck Institute for Polymer Research 10/8/08 - 11/8/08
Weiqing Ren Courant Institute of Mathematical Sciences New York University 5/1/09 - 5/31/09
Fadil Santosa School of Mathematics University of Minnesota 7/1/08 - 6/30/10
Andreas Savin Laboratoire de Chimie Théorique Université de Paris VI (Pierre et Marie Curie) 9/29/08 - 11/7/08, 4/27/09 - 6/9/09
Arnd Scheel Institute for Mathematics and its Applications University of Minnesota 9/1/08 - 6/30/09
Deena Schmidt Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Ridgway Scott Department of Computer Science University of Chicago 9/1/08 - 6/30/09
Tsvetanka Sendova Department of Mathematics Texas A & M University 9/1/08 - 8/31/09
Yuk Sham Center for Drug Design University of Minnesota 9/1/08 - 6/30/09
Elena Shchepakina Department of Differential Equations and Control Theory Samara State University 1/11/09 - 3/10/09
Jing Shi Department of Mathematics Wayne State University 1/1/09 - 5/31/09
Heinz Siedentop Mathematisches Institut Ludwig-Maximilians-Universität München 9/22/08 - 10/12/08
Robert D. Skeel Department of Computer Science Purdue University 3/29/09 - 6/27/09
Vladimir A. Sobolev Department of Differential Equations and Control Theory Samara State University 1/11/09 - 3/10/09
Andrew Stein Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Irina Svir Department of Mathematical and Computer Modelling Laboratory Kharkov National University of Radioelectronics 9/26/08 - 11/29/08
Peter Takac Fachbereich Mathematik Universität Rostock 2/1/09 - 6/1/09
Donald G. Truhlar Supercomputer Institute and Department of Chemistry University of Minnesota 9/1/08 - 6/30/09
Erkan Tüzel Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Steven M. Valone Materials & Process Simulations Team Los Alamos National Laboratory 9/1/08 - 11/30/08
Zhian Wang Institute for Mathematics and its Applications University of Minnesota 9/1/07 - 8/31/09
Dexuan Xie Department of Mathematical Sciences University of Wisconsin 9/1/08 - 12/15/08
Wei Xiong Department of Mathematics Ohio State University 9/1/08 - 8/31/10
Chao Yang Computational Research Division Lawrence Livermore National Laboratory 9/8/08 - 11/8/08
Weigang Zhong   Statistical and Applied Mathematical Sciences Institute (SAMSI) 9/1/08 - 8/31/10
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