Fast and accurate molecular Hartree-Fock with a finite-element multigrid method

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the molecules LiH, BH, N_2 and for the Be atom in our molecular grid which agrees very well with accurate values from an atomic code. Highest accuracies were obtained by applying an extrapolation scheme; we compare with other numerical methods. For N_2 we get an accuracy below 1 nHartree.
20 pages, 3 figures, submitted to Journal of Physics B

Keywords

Computational Physics, Chemical Physics

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/85491

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0307108
 http://arxiv.org/abs/physics/0307108

Collections

arXiv