Optimized pseudopotentials

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

Research output: Contribution to journalArticle

1540 Citations (Scopus)

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 - Jan 1 1990

Fingerprint

pseudopotentials
Nonmetals
plane waves
Transition metals
Structural properties
Copper
Physics
transition metals
copper
physics

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics

Cite this

Rappe, A. M., Rabe, K., Kaxiras, E., & Joannopoulos, J. D. (1990). Optimized pseudopotentials. Physical Review B, 41(2), 1227-1230. https://doi.org/10.1103/PhysRevB.41.1227
Rappe, Andrew M. ; Rabe, Karin ; Kaxiras, Efthimios ; Joannopoulos, J. D. / Optimized pseudopotentials. In: Physical Review B. 1990 ; Vol. 41, No. 2. pp. 1227-1230.
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Rappe, AM, Rabe, K, Kaxiras, E & Joannopoulos, JD 1990, 'Optimized pseudopotentials', Physical Review B, vol. 41, no. 2, pp. 1227-1230. https://doi.org/10.1103/PhysRevB.41.1227

Optimized pseudopotentials. / Rappe, Andrew M.; Rabe, Karin; Kaxiras, Efthimios; Joannopoulos, J. D.

In: Physical Review B, Vol. 41, No. 2, 01.01.1990, p. 1227-1230.

Research output: Contribution to journalArticle

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Rappe AM, Rabe K, Kaxiras E, Joannopoulos JD. Optimized pseudopotentials. Physical Review B. 1990 Jan 1;41(2):1227-1230. https://doi.org/10.1103/PhysRevB.41.1227