A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory
Materials Science
2009-10-31 v1
Abstract
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its roots the Hohenberg-Kohn theorem and solves directly for the electron density; single--particle wave functions are only used as auxiliary quantities. The method has been implemented for symmetric ``slabs'' of jellium as well as for spherical jellium clusters. Starting from very rough guesses for the initial electron density, convergence is reached within a few iterations. The iterations are driven by the static electric susceptibility.
Cite
@article{arxiv.cond-mat/9811178,
title = {A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory},
author = {J. Auer and E. Krotscheck},
journal= {arXiv preprint arXiv:cond-mat/9811178},
year = {2009}
}
Comments
13 pages, 2 figures