Forward-backward Semiclassical Dynamics for Large-scale Simulation

University Of Illinois At Urbana-Champaign, Urbana IL

Investigators

Abstract

Nancy Makri at University of Illinois has submitted a renewal proposal to develop and apply forward-backward semiclassical dynamics methods for large-scale simulations of polyatomic systems. She proposes to integrate these methods with a rigorous path integral description of the Boltzmann density, state-of-the-art molecular dynamics techniques for optimal sampling of phase space, and on-the-fly ab initio calculations of forces to produce a powerful tool suitable for including quantum mechanical effects in simulations with hundreds of particles. Extension to treat exchange effects in bosonic fluids is also planned. Applications will focus on vibrational relaxation in liquids and the dynamics of doped helium clusters. Energy transfer in and out of molecular vibrational modes plays an important role in many topics of current interest, such as chemical reaction pathways and laser control. It is clear that understanding the mechanism of energy relaxation phenomena in large molecules, clusters, or in solution requires a delicate treatment of nonlinear many-body interactions and quantum effects, which will be pursued in this research effort.