Forces in pseudopotential molecular calculations

José Luís Martins, Roberto Car

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

The forces derived from the Hellmann-Feynman theory are calculated for a molecule, using the local density approximation and within the pseudopotential scheme. We show that, in contrast to the general result of all-electrons calculations, the pseudopotential scheme allows us to obtain accurate and reliable forces with a small number of basis functions. Fast convergence in the basis set is crucial for calculations of large molecules. We apply our method to the Na2 molecule and discuss the convergence rate in detail.

Original languageEnglish (US)
Pages (from-to)1525-1528
Number of pages4
JournalThe Journal of chemical physics
Volume80
Issue number4
DOIs
StatePublished - 1983
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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