Methods and Applications of Electronic Structure Theory for Large Molecules

University Of California-Berkeley, Berkeley CA

Investigators

Abstract

Martin Head-Gordon of the U. California-Berkeley is supported by the Theoretical and Computational Chemistry Program to develop and apply techniques for large-scale quantum chemistry calculations. He will formulate self-consistent-field theory in terms of independent variables in nonorthogonal basis sets, to facilitate the development of new linear scaling methods. He will also develop self-consistent-field methods using polarized atomic orbitals, for improved electron correlation treatments and simpler physical interpretations. He will incorporate improvements into fast Coulomb interaction calculational methods. He will examine the interaction of carbon monoxide on metal surfaces with applied fields and voltages. New theoretical methods are needed to perform accurate calculations on the structures and energetics of ever larger molecules and clusters of interest to materials and biological applications. The techniques under development here will address bottlenecks currently preventing such large-scale calculations. The metal-molecule applications represent studies where not only is there a clear need for new theoretical insight, but also where the methods under development offer advantages that can be exploited.