Professor Michael Klein is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the application of computer simulations of classical and quantum phenomena in condensed molecular systems. Constant pressure molecular dynamics will be used to characterize disordered phases, and to study phase transitions in molecular systems including fullerenes and sulfate crystals. Path-integral Monte Carlo will be used to characterize and study quantum phenomena in solids, fluids and clusters, and quantum simulations using the Car-Parnello approach will be used to probe the electronic states of metal ammonia solutions as they pass through the metal-insulator transition region. %%% 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-Paranello 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.
