Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

Columbia University, New York NY

Investigators

Abstract

Bruce Berne of Columbia University is supported by the Theoretical and Computational Chemistry Program to develop an accurate polarizable force field for water and aqueous solutions based on the principle of electronegativity equalization. This model will be used to achieve theoretical understanding of solvent effects on chemical reactions, solvent dynamics, spectral line shapes, and energy transfer in classical and quantum many-body systems through a combination of analytical and numerical studies. The numerical effort will involve development of methods in molecular dynamics, Monte Carlo, and quantum Monte Carlo for application to chemical systems. A special focus of this project will be on development and application of analytical and new simulation techniques to treat the problem of sampling rough energy landscapes and quantum dynamics. The development and employment of new computational methodologies in this project will lead to insights that impact the understanding of new materials development, complex environmental processes, and the thermodynamics and conformational states of biological molecules.