QUANTUM & CLASSICAL SIMULATIONS OF MOLECULAR AGGREGATES

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This Meta Center project represents a continuation of MCA93S020. It requests cpu time on vector and parallel computing platforms at Pittsburgh and Cornell in order to continue our ongoing quantum and classical simulation studies of conducting fluids, expanded-metal compounds, quantum solids, fluids and clusters, phase equilibria and quasi two-dimensional molecular assemblies and biological systems. The simulations involve Car-Parrinello Density Functional Theory, classical and quantum Feynman Path Integral molecular dynamics and Monte Carlo codes all developed in-house and optimized to run efficiently on vector and parallel platforms. The aim is to illucidate and to characterize phase behavior in complex molecular assemblies. These projects are currently funded under NSF/CHE and NSF/DMR and NIH/GM.