Optimal basis set for electronic structure calculations in periodic systems

S. Scandolo, Jorge Kohanoff

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a single (i.e., common to all points in the Brillouin zone) basis set for the expansion of the electronic orbitals. Considerations from k.p-approximation theory help to understand the efficiency of the method. The accuracy and the convergence properties of the method as a function of the optimal basis set size are analyzed for a test calculation on a 16-atom Na supercell.
Original languageEnglish
Pages (from-to)15499-15504
Number of pages6
JournalPhysical Review B (Condensed Matter)
Volume62
Issue number23
DOIs
Publication statusPublished - 15 Dec 2000

ASJC Scopus subject areas

  • Condensed Matter Physics

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