A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems |
| |
Authors: | Yazyev Oleg V Brothers Edward N Kudin Konstantin N Scuseria Gustavo E |
| |
Affiliation: | Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. |
| |
Abstract: | A finite-temperature linear tetrahedron method for electronic structure calculations of periodic systems is developed. When compared to widely used simple temperature broadening, the number of k points necessary for accurate integration at finite temperatures is reduced. The utility of the method is demonstrated with benchmark calculations on 1D, 2D, and 3D systems. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|