Finite-size correction in many-body electronic structure calculations
Materials Science
2008-03-28 v1 Other Condensed Matter
Abstract
Finite-size (FS) effects are a major source of error in many-body (MB) electronic structure calculations of extended systems. A method is presented to correct for such errors. We show that MB FS effects can be effectively included in a modified local density approximation calculation. A parametrization for the FS exchange-correlation functional is obtained. The method is simple and gives post-processing corrections that can be applied to any MB results. Applications to a model insulator (P in a supercell), to semiconducting Si, and to metallic Na show that the method delivers greatly improved FS corrections.
Keywords
Cite
@article{arxiv.0711.0921,
title = {Finite-size correction in many-body electronic structure calculations},
author = {Hendra Kwee and Shiwei Zhang and Henry Krakauer},
journal= {arXiv preprint arXiv:0711.0921},
year = {2008}
}
Comments
5 pages, 4 figures