First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

P. Giannozzi, F. De Angelis, Roberto Car

Research output: Contribution to journalReview article

84 Scopus citations

Abstract

A plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics was described. An approach to model molecular systems with a net charge or large dipole moments were also described. It was observed that the method is well suited to model large molecular systems containing transition metal centers. The results show that the accurate density-functional theory calculations on systems with several hundred atoms are feasible with access to moderate computational resources.

Original languageEnglish (US)
Pages (from-to)5903-5915
Number of pages13
JournalJournal of Chemical Physics
Volume120
Issue number13
DOIs
StatePublished - Apr 1 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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