New conformational sampling and large-scale electronic structure techniques: applications to polypeptide structure, proton transport, and dynamics of silicate melts

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Professor Mark Tuckerman, of New York University, is supported by Theoretical and Computational Chemistry to perform quantum-mechanical-based investigations on the structure of polypeptides, proton transport and the dynamics of silicate melts. A significant component of this research deals with general algorithmic issues that currently limit the efficiency of such calculations. The research deals with developing on-the-fly force techniques that allow one to treat the atomic and vibrational degrees of freedom semiclassically or quantum-mechanically using forces that are determined from quantum-mechanical treatment of the electronic degrees of freedom. Particular emphasis is on development of descrete-variational grids for solution of Schrodinger's equation and numerical scaling techniques that facilitate the simulation of uncommon events. The effort also aims at the calculation of localized orthogonal molecular orbitals.This work deals with development of new computational algorithms that will be used to study the seemingly disparate technical problems confronted in the design of fuel cells, the simulation of biological molecules and the storage of nuclear waste materials. The common problem associated with these three topics is that one is most interested in understanding processes that, in relation to electronic interaction, occur infrequently and in determining how to control the rate of these processes.