Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

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In this project in the Physical Chemistry Program of the Chemistry Division, Bruce Berne of the Department of Chemistry of Columbia University will study solvent effects on chemical dynamics in solution, spectral line shapes and energy transport in classical and quantum many body systems using theoretical and computational methods. New techniques in Monte Carlo, Quantum Monte Carlo and molecular dynamics will be developed. In particular systems with long range forces will be studied and multiple time scale techniques will be developed. One other highlight of this research is the development of realistic polarizable force fields. The development and application of advanced computer simulation techniques such as those of this project are of importance for the understanding of the mechanism of solvation in simple ionic solutions as well as for the mechanism of solvation and stabilization of macromolecules of biological importance.