Smearing scheme for finite-temperature electronic-structure calculations

Matthieu Verstraete, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

The use of energy-dependent occupation numbers in density-functional theory has two purposes: simulating the canonical ensemble for the electrons at nonzero temperature (Fermi-Dirac occupation numbers), and improving the convergence with respect to the number of electronic wave vectors sampling the Brillouin zone. We present a scheme which combines both, providing finite-temperature eigenstate occupations with an additional smearing to improve sampling convergence, After developing the formalism and extracting a correction formula for the free energy, we test them on a small system of metallic aluminum for temperatures under 3000 K. In this regime, the Fermi-Dirac smearing alone gives only a modest reduction in the number of wave vectors needed for convergence, Our scheme reduces significantly the number of wave vectors, while preserving the correct physical temperature dependence.

Original languageEnglish
Article number035111
Pages (from-to)351111-351116
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number3
DOIs
Publication statusPublished - 15 Jan 2002
Externally publishedYes

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