Some numerical aspects of research in theoretical chemistry

Professor Millard Alexander

Department of Chemistry, University of Maryland, College Park

This talk will discuss current problems in the theoretical study of the motion of atoms in molecular clusters and collisions, in which new numerical algorithms or computational methods are of particular importance. I shall focus on three areas 1. The use of modified genetic algorithms to locate the minimum energy geometry of molecular clusters. This is equivalent to finding the absolute minimum of a multidimensional function. 2. The use of Monte-Carlo techniques to determine wavefunctions and energies of molecular clusters. Here the problem is one of accurate evaluation of multidimensional integrals. 3. The use of imbedding propagators in the solution of the multidimensional Schrodinger equation for molecular scattering. Our interest here is the development of efficient parallel algorithms for matrix inversion and diagonalization.