Direct Minimization Generating Electronic States with Proper Occupation Numbers
Condensed Matter
2009-10-31 v1
Abstract
We carry out the direct minimization of the energy functional proposed by Mauri, Galli and Car to derive the correct self-consistent ground state with fractional occupation numbers for a system degenerating at the Fermi level. As a consequence, this approach enables us to determine the electronic structure of metallic systems to a high degree of accuracy without the aid of level broadening of the Fermi-distribution function. The efficiency of the method is illustrated by calculating the ground-state energy of C and Si molecules and the W(110) surface to which a tungsten adatom is adsorbed.
Cite
@article{arxiv.cond-mat/0010063,
title = {Direct Minimization Generating Electronic States with Proper Occupation Numbers},
author = {Kikuji Hirose and Tomoya Ono},
journal= {arXiv preprint arXiv:cond-mat/0010063},
year = {2009}
}
Comments
4 pages, 4 figures