A Fast Algorithm for the Ornstein-Zernike Equations

C. T. Kelley

North Carolina State University
Center for Research in Scientific Computation
Department of Mathematics
Box 8205, Raleigh, N. C. 27695-8205, USA


B. Montgomery Pettitt
University of Houston
Department of Chemistry
136 Fleming Building
Houston, TX 77204-5003, USA


Abstract

In this paper we report on the design and analyis of a multilevel method for the Ornstein-Zernike equations and related systems of integro-algebraic equations from computational chemistry. Our approach is based on an extension of the Atkinson-Brakhage method, with Newton-GMRES used as the coarse mesh solver. We report on several numerical experiments to illustrate the effectiveness of the method.