Comment on 'error cancellation in the molecular dynamics method for total energy calculations'

Roberto Car, M. Parrinello, M. Payne

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

In a recent paper (J. Phys. Cond. Matter vol.1, p.2199, 1989), M.C. Payne has analysed the method originally introduced by two of the authors to perform molecular dynamics simulations with interatomic forces derived directly from the electronic ground state (Phys. Rev. Lett. vol.55 p.2471, 1985). However the equations quoted in the paper by M.C. Payne do not correspond entirely to the original procedure. For this reason the authors have decided to write a joint comment in order to outline the differences and explain the consequences.

Original languageEnglish (US)
Article number025
Pages (from-to)9539-9543
Number of pages5
JournalJournal of Physics: Condensed Matter
Volume3
Issue number47
DOIs
StatePublished - Dec 1 1991

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Comment on 'error cancellation in the molecular dynamics method for total energy calculations''. Together they form a unique fingerprint.

  • Cite this