Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Kari Laasonen, Alfredo Pasquarello, Roberto Car, Changyol Lee, and David Vanderbilt
Phys. Rev. B 47, 10142 – Published 15 April 1993
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Abstract

We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-conserving schemes, identify certain problems which arise, and indicate how these problems can be overcome. This new scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.

  • Received 29 October 1992

DOI:https://doi.org/10.1103/PhysRevB.47.10142

©1993 American Physical Society

Authors & Affiliations

Kari Laasonen

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PHB-Ecublens, CH-1015 Lausanne, Switzerland

Alfredo Pasquarello

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

Roberto Car

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PHB-Ecublens, CH-1015 Lausanne, Switzerland
  • Department of Condensed Matter Physics, University of Geneva, Geneva CH-1211, Switzerland

Changyol Lee

  • Department of Physics, Harvard University, Cambridge, Massachusetts 02138

David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Issue

Vol. 47, Iss. 16 — 15 April 1993

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