Optimized pseudopotentials

Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, J. D. Joannopoulos

Research output: Contribution to journalArticlepeer-review

1770 Scopus citations

Abstract

A plane-wave basis has great advantages for many calculations in the physics solids. To apply this basis to a wider class of materials, the atomic characteristic of a pseudopotential is identified which leads to rapid convergence in the solid, and a new method for generating pseudopotentials optimized according to this criterion is shown. As a test case, an ab initio plane-wave basis determination of the structural properties of fcc copper is performed. The results indicate that these optimized pseudopotentials will facilitate study of transition metals and first-row nonmetals.

Original languageEnglish (US)
Pages (from-to)1227-1230
Number of pages4
JournalPhysical Review B
Volume41
Issue number2
DOIs
StatePublished - 1990

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

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