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.
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Oleg V
OV
Yazyev
Edward N
EN
Brothers
Konstantin N
KN
Kudin
Gustavo E
GE
Scuseria