Almost Exact Exchange At Almost No Cost
Chemical Physics
2014-08-20 v2 Materials Science
Other Condensed Matter
Abstract
A recently developed semiclassical approximation to exchange in one dimension is shown to be almost exact, with essentially no computational cost. The variational stability of this approximation is tested, and its far greater accuracy relative to local density functional calculations demonstrated. Even a fully orbital-free potential-functional calculation (no orbitals of any kind) yields little error relative to exact exchange, for more than one orbital.
Cite
@article{arxiv.1408.2434,
title = {Almost Exact Exchange At Almost No Cost},
author = {Peter Elliott and Attila Cangi and Stefano Pittalis and E. K. U. Gross and Kieron Burke},
journal= {arXiv preprint arXiv:1408.2434},
year = {2014}
}
Comments
Fixed minor typos. 5 pages, 3 figures, 2 Tables