Pseudoenergies for simulations on metallic systems

Mark R. Pederson, Koblar A. Jackson

Research output: Contribution to journalArticlepeer-review

138 Scopus citations

Abstract

A variational treatment of the occupation numbers in the local-density approximation that incorporates variable pseudoenergies, rather than the Kohn-Sham eigenvalues, into the Fermi-Dirac distribution function is introduced. Iterative gradient algorithms are used for direct variation of the pseudoenergies. Static and quasidynamical simulations on C2, Al4, and Al12Mn are presented.

Original languageEnglish
Pages (from-to)7312-7315
Number of pages4
JournalPhysical Review B
Volume43
Issue number9
DOIs
StatePublished - 1991

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