Scalable Parallel Numerical Methods and Software Tools for Material Design
Abstract
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is both necessary and sufficient to accurately solve the eigenvalue problem near the singularities at the atomic centers. While preliminary, these results suggest that direct real space methods may provide a much needed method for efficiently computing the forces in complex materials.
Cite
@article{arxiv.mtrl-th/9412005,
title = {Scalable Parallel Numerical Methods and Software Tools for Material Design},
author = {E. Bylaska and S. Khon and S. Baden and A. Edelman and R. Kawai and M. E. G. Ong and J. H. Weare},
journal= {arXiv preprint arXiv:mtrl-th/9412005},
year = {2009}
}
Comments
6 pages, Latex with SIAM proceeding macro, 5 postscript figures included, a full postscript file including figures available at ftp://ftp.phy.uab.edu/pub/publications/kawai/RK-94.04.ps To appear in the proceedings of the 7th SIAM Conference on Parallel Processing for Scientific Computing (San Francisco, 1995)