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Optimized pseudopotentials

Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, and J. D. Joannopoulos
Phys. Rev. B 41, 1227(R) – Published 15 January 1990; Erratum Phys. Rev. B 44, 13175 (1991)
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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.

  • Received 28 September 1989

DOI:https://doi.org/10.1103/PhysRevB.41.1227

©1990 American Physical Society

Erratum

Erratum: Optimized pseudopotentials [Phys. Rev. B 41, 1227 (1990)]

Andrew M. Rappe, Karin M. Rabe, Efthimios Kaxiras, and J. D. Joannopoulos
Phys. Rev. B 44, 13175 (1991)

Authors & Affiliations

Andrew M. Rappe

  • Department of Physics and Chemistry and Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Karin M. Rabe

  • AT&T Bell Laboratories, Murray Hill, New Jersey 07974

Efthimios Kaxiras

  • IBM Research Division, Thomas J. Watson Research Center, Yorktown Heights, New York 10598

J. D. Joannopoulos

  • Department of Physics and Chemistry and Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Vol. 41, Iss. 2 — 15 January 1990

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