Generalized norm-conserving pseudopotentials

D. R. Hamann
Phys. Rev. B 40, 2980 – Published 15 August 1989
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Abstract

A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state energies only, as in existing methods. This is shown to introduce considerable additional flexibility and convenience in constructing these potentials, and in dealing with certain ‘‘problem’’ atoms. As an example of such a case, pseudopotential and all-electron calculations of the electronic structure and structural energy of bulk BaSe are compared.

  • Received 16 March 1989

DOI:https://doi.org/10.1103/PhysRevB.40.2980

©1989 American Physical Society

Authors & Affiliations

D. R. Hamann

  • AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974

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Issue

Vol. 40, Iss. 5 — 15 August 1989

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