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IMA Annual Program Year Workshop
Chemical Dynamics: Challenges and Approaches
January 12-16, 2009

William HaseTexas Tech University
Christian LubichEberhard-Karls-Universität Tübingen
Maurizio PersicoUniversità di Pisa
Chemical dynamics as understood here refers broadly to both equilibrium and nonequilibrium dynamics of chemical reactions in the gas phase and in condensed phases. The challenges in this field encompass the description of complex many-atom reactions, photochemical reactions, quantum dynamics, tunneling, coupled surfaces, hyperthermal dynamics, and polymer materials. The workshop will address this broad spectrum of challenges by covering both computational frontiers and novel methods. In applications, simulation of experimental transients and the coupling of relaxation to reactive dynamics represent critical challenges. In method development, key objectives are the efficient generation of potential energy surfaces as well as the coupling of conformation dynamics with electronic structure theory or quantum dynamical models. Methods that will be covered in this workshop include "on-the-fly" dynamics, nonadiabatic dynamics, mixed quantum/classical molecular dynamics, and quantum mechanical/molecular mechanical (QM/MM) potential energy surfaces. Further topics include parametrization of electronic structure theories, the coupling of semiempirical and ab initio methods, and model reduction techniques. The workshop will combine talks of both established experts in the field and promising young researchers.

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