Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

点击翻译按钮获取中文摘要

Professor Bruce Berne is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of solutions. Berne will study solvent effects on chemical reaction dynamics, solvation and spectra, energy transfer and transport in classical and quantum many-body systems through a combination of analytical and numerical techniques. The numerical work will involve molecular dynamics, Monte Carlo, quantum Monte Carlo, and quantum chemistry. He will attempt to incorporate many-body dispersion and electrical induction forces by treating the full coulomb interaction between dispersion oscillators on atomic or extended atomic sites. A special focus will be on the development and application of analytical and new computer simulation techniques to treat the problem of multiple time scales and long range forces. Berne will attempt to incorporate quantum chemistry into his molecular dynamics codes so that the charges and forces governing the dynamics are computed quantum chemically on the fly. %%% Since most chemical reactions occur in solution, it is important for chemists to have a complete understanding of solute-solvent interactions at the molecular level. Computer simulations provide an excellent method for examining the effects of these interactions on chemical reaction dynamics, observed spectra, and transport properties. Professor Berne's research efforts are directed at the development of new computational algorithms which enhance the capability and reliability of such computer simulations.