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April 15, 1990Physical review. B, Condensed matter23,131 citations

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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DVDavid Vanderbilt

Key Points

  • To develop a novel first-principles pseudopotential construction method using a generalized eigenvalue formalism that removes standard norm-conservation constraints.
  • Formulated charge-state dependent pseudopotentials cast into a generalized eigenvalue problem.
  • Constructed separable potentials tailored for plane-wave solid-state calculations across fixed cutoff radii.
  • Systematically enhanced potential transferability at fixed and large cutoff radii without requiring standard norm conservation.
  • Generated separable potentials suitable for high-efficiency calculations on first-row elements and transition-metal systems.

Abstract

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced. The potentials have a separable form well suited for plane-wave solid-state calculations, and show promise for application to first-row and transition-metal systems.

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Cite This Study

David Vanderbilt (1990) studied this question.

synapsesocial.com/papers/695faa850e51a884aed07f17https://doi.org/10.1103/physrevb.41.7892
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