Computer Simulations in Chemistry and Materials Research

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Hans Andersen of Stanford University is supported by a grant from the Theoretical and Computational Chemistry Program to study computer simulations of chemical and materials systems. Andersen's research will focus on new computer simulation approaches to chemical and materials systems. Four major areas of research will be pursued:1) Quantum theory of reaction rates of both condensed and gas phase chemical species; 2) Computer simulation studies of melting in two dimensional arrays of colloidal particles; 3) Theory of interaction of charged colloidal particles in aqueous ionic solution; and 4) Methods for ab initio computer simulation of materials including the use of new pseudopotentials, an improved density functional method, and the use of wavelets for basis functions. Computer simulations of chemical systems have provided chemists with many new physical insights related to the elucidation of chemical properties in atomic and molecular terms. As the models continue to improve, the predictions of such models become increasingly reliable. As computational capabilities continue to improve, the size of systems which can be reliably treated continues to increase. Andersen's research is directed at the simulation of systems which are of chemical and material importance many of which exhibit quantum effects and cannot be treated by ordinary classical simulation techniques. Andersen will develop new computational approaches which will facilitate the treatment of such systems.