Improved numerical stability for norm-conserving ion-core pseudopotentials

P. C. Pattnaik, G. Fletcher, and J. L. Fry
Phys. Rev. B 28, 3564 – Published 15 September 1983
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Abstract

Analytic expressions are given for the inverse of the transformation matrix needed to utilize the recently published tables of norm-conserving ion-core pseudopotentials. These expressions eliminate a troublesome numerical instability and should greatly facilitate the use of the tabulated pseudopotentials.

  • Received 2 March 1983

DOI:https://doi.org/10.1103/PhysRevB.28.3564

©1983 American Physical Society

Authors & Affiliations

P. C. Pattnaik

  • Texas Instruments Incorporated, Dallas, Texas 75265
  • Department of Physics, University of Texas at Arlington, Arlington, Texas 76019

G. Fletcher and J. L. Fry

  • Department of Physics, University of Texas at Arlington, Arlington, Texas 76019

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Vol. 28, Iss. 6 — 15 September 1983

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