Dual transformation for non-Born-Oppenheimer time-dependent density functional theory

Y. Ohta, J. Maki, H. Nagao, Hirohiko Kono, Y. Fujimura

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

We developed a dual transformation method that is applicable to multicomponent density functional theory. The model of a multicomponent system is chosen to be H2+. The energy and the geometry of the ground state are calculated by using the finite difference method based on multicomponent density functional theory. The results obtained were compared with those obtained from the Born-Oppenheimer approximation and those obtained by exact treatment. The real-time dynamics of H2+ are also demonstrated. The results obtained are discussed and compared with the exact solution. The importance of the dynamic correlation effect between nuclei and an electron is clearly shown.

Original languageEnglish
Pages (from-to)105-112
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume91
Issue number2 SPEC
DOIs
Publication statusPublished - 2003 Jan 15

Keywords

  • Cylindrical coordinate
  • Dual transformation method
  • Kohn-Sham equation
  • Multicomponent
  • Time-dependent density functional theory

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Dual transformation for non-Born-Oppenheimer time-dependent density functional theory'. Together they form a unique fingerprint.

Cite this