Guaranteed convergence of the Kohn-Sham equations
Materials Science
2013-08-30 v2 Chemical Physics
Abstract
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite Coulomb systems. We numerically implement the exact functional for one-dimensional continuum systems and demonstrate convergence of the damped KS algorithm. More strongly correlated systems converge more slowly.
Keywords
Cite
@article{arxiv.1305.2967,
title = {Guaranteed convergence of the Kohn-Sham equations},
author = {Lucas O. Wagner and E. M. Stoudenmire and Kieron Burke and Steven R. White},
journal= {arXiv preprint arXiv:1305.2967},
year = {2013}
}
Comments
5 pages, 4 figures