Relativistic norm-conserving pseudopotentials

Giovanni B. Bachelet and M. Schlüter
Phys. Rev. B 25, 2103 – Published 15 February 1982
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Abstract

The simple procedure to extract pseudopotentials from ab initio atomic calculations introduced by Hamann, Schlüter, and Chiang is extended to handle the case of heavy atoms. The solutions of the full core Dirac equation are used as references, following a recent suggestion by Kleinman. As an example, results for the atoms of group IV (C, Si, Ge, Sn, Pb) are presented.

  • Received 17 August 1981

DOI:https://doi.org/10.1103/PhysRevB.25.2103

©1982 American Physical Society

Authors & Affiliations

Giovanni B. Bachelet and M. Schlüter

  • Bell Laboratories, Murray Hill, New Jersey 07974

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Issue

Vol. 25, Iss. 4 — 15 February 1982

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