Computer Simulation of Classical and Quantum Phenomena in Condensed Molecular Systems

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In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Michael Klein of the University of Pennsylvania will use computer simulation and modeling techniques to investigate structural and dynamical phenomena in molecular solids and fluids. Ab initio Car-Parrinello molecular dynamics (CPMD) as well as classical Monte Carlo (MC) and molecular dynamics (MD) techniques will be used to characterize the behavior of a variety of condensed-phase molecular systems. CPMD methodology will also be utilized to explore fundamental chemical reactions in both aqueous and superacid media. Novel methodologies and algorithms for condensed-phase simulations will be developed and implemented, with emphasis on using the latest generation of massively parallel computing platforms.Computer simulation of molecular systems provides rich insights into chemical behavior at the molecular level. As computer algorithms and force field models continue to improve, it is possible to study larger systems and to gain useful insights regarding more and more physical and chemical properties. Using a combination of computer simulation techniques Klein is able to perform calculations on systems consisting of large numbers of molecules, such as polymer melts and polyatomic fluids, and to bridge regimes of vastly differing time scales. In this way he is able to study a number of important chemical and physical properties of interest in, for example, biophysical systems or the design of new materials.