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 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1768165 |