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

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

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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

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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