Multigrid Methods for Solving Nonlinear Problems in Quantum Chemistry

Thomas L. Beck
Department of Chemistry
University of Cincinnati
Cincinnati, OH 45221-0172, USA


This talk will discuss multigrid methods for solving the nonlinear equations occuring in quantum chemistry. High order finite difference representations are used for the Laplacian, and all particles are represented discretely on a grid in real space. The equations are solved on a heirarchy of levels. The eigenvalue solver is coupled with a Poisson solver to handle the self consistency to locate the ground state of the electrons. A new method for high order conservative composite domain multigrid calculations will be discussed which will allow for increased resolution around the atomic nuclei. This is a generalization of the previous method of Bai and Brandt.

Return to Numerical Analysis and Scientific Computing Seminar.