Chemical Dynamics: Challenges and Approaches

Chemical dynamics as understood here refers broadly to both equilibrium andnonequilibrium dynamics of chemical reactions in the gas phase and incondensed phases. The challenges in this field encompass the description ofcomplex 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 coveringboth computational frontiers and novel methods. In applications, simulationof experimental transients and the coupling of relaxation to reactivedynamics represent critical challenges. In method development, keyobjectives are the efficient generation of potential energy surfaces aswell as the coupling of conformation dynamics with electronic structuretheory or quantum dynamical models. Methods that will be covered in thisworkshop include on-the-fly dynamics, nonadiabatic dynamics, mixedquantum/classical molecular dynamics, and quantum mechanical/molecularmechanical (QM/MM) potential energy surfaces. Further topics includeparametrization of electronic structure theories, the coupling ofsemiempirical and ab initio methods, and model reduction techniques.The workshop will combine talks of both established experts in the fieldand promising young researchers.