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...

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Veröffentlicht in:The Journal of chemical physics 2004-08, Vol.121 (6), p.2466-2470
Hauptverfasser: Yazyev, Oleg V, Brothers, Edward N, Kudin, Konstantin N, Scuseria, Gustavo E
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1768165