Chemical Dynamics: Challenges and Approaches
University of Minnesota 
Minneapolis,
January 12-16, 2009

http://www.ima.umn.edu/2008-2009/W1.12-16.09/

Organizers:
Peter Deuflhard         Mathematics/Computer Science, Freie Universität Berlin
Sharon Hammes-Schiffer  Chemistry, The Pennsylvania State University
Bill Hase               Chemistry and Biochemistry, Texas Tech University
Christian Lubich        Mathematisches Institut, Universität Tübingen
Maurizio Persico        Chimica e Chimica Industriale, Università di Pisa

Description:

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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