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.