Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Kari Laasonen*, Alfredo Pasquarello, Roberto Car, Changyol Lee, David Vanderbilt

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1280 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)10142-10153
Number of pages12
JournalPhysical Review B
Volume47
Issue number16
DOIs
Publication statusPublished - 15 Apr 1993
MoE publication typeA1 Journal article-refereed

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