A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems

Oleg V. Yazyev, Edward Brothers, Konstantin N. Kudin, Gustavo E. Scuseria

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The development of a finite-temperature linear tetrahedron method for electronic structure calculations of periodic systems was discussed. On comparing with the simple temperature broadening, the number of k points necessary for accurate integration at finite temperatures were reduced. The utility of the method was demonstrated with benchmark calculations on 1 dimensional, 2 dimensional , and 3 dimensional systems. The method was found to be suitable for accurate calculations at finite temperatures.

Original languageEnglish
Pages (from-to)2466-2470
Number of pages5
JournalJournal of Chemical Physics
Volume121
Issue number6
DOIs
Publication statusPublished - 8 Aug 2004
Externally publishedYes

Fingerprint

Time varying systems
tetrahedrons
Electronic structure
electronic structure
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems. / Yazyev, Oleg V.; Brothers, Edward; Kudin, Konstantin N.; Scuseria, Gustavo E.

In: Journal of Chemical Physics, Vol. 121, No. 6, 08.08.2004, p. 2466-2470.

Research output: Contribution to journalArticle

Yazyev, Oleg V. ; Brothers, Edward ; Kudin, Konstantin N. ; Scuseria, Gustavo E. / A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems. In: Journal of Chemical Physics. 2004 ; Vol. 121, No. 6. pp. 2466-2470.
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