Density functional theory without the Born-Oppenheimer approximation and its application

Y. Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao, K. Yamaguchi

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born-Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate the energy, particle densities, interparticle distance, and (hyper)polarizability of the hydrogen molecule and its isotopes using this method and discuss isotope effects on the physical properties.

Original languageEnglish
Pages (from-to)659-669
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume70
Issue number4-5
Publication statusPublished - 1998 Dec 1
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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