Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
Materials Science
2009-11-13 v2
Abstract
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co and Ni) and non-magnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.
Keywords
Cite
@article{arxiv.0704.0244,
title = {Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory},
author = {S. Sharma and S. Pittalis and S. Kurth and S. Shallcross and J. K. Dewhurst and E. K. U. Gross},
journal= {arXiv preprint arXiv:0704.0244},
year = {2009}
}
Comments
4 pages, 1 fig, 2 tables