A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems.
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.
Yazyev
Oleg V
OV
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Brothers
Edward N
EN
Kudin
Konstantin N
KN
Scuseria
Gustavo E
GE