Simulation of Classical and Quantum Phenonmena in Condensed Molecular Systems

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Professor Michael L. Klein is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the area of computer simulation and modeling of structural and dynamical phenomena in molecular solids and polar fluids. Both classical molecular dynamics and Car-Parrinello ab initio molecular dynamics will be used to characterize the behavior of a variety of condensed molecular systems including polymers, metal-ammonia solutions, and organo-lithium compounds. A path integral version of Car-Parrinello molecular dynamics will be used to study quantum phenomena such as proton motion in selected solids and liquids. Attempts will also be made to develop and implement novel methodologies and algorithms for condensed phase simulations with increasing emphasis on massively parallel computing. Computer simulation of molecular systems is providing many rich insights into chemical behavior at the molecular level. As the computer algorithms and force field models continue to improve, it becomes possible to study larger systems, and to gain useful insights regarding more and more physical and chemical properties. Using a combination of simulation techniques including molecular dynamics, quantum Monte Carlo, and Car-Parinello theory, Klein is able to perform computer simulations on systems consisting of large numbers of molecules such as crystalline substances, and metal ammonia solutions. He is able to study a number of important chemical and physical properties of interest in the design of new materials.