Formulation of N‐ and v‐representable density functional theory. IV. Non‐Born–Oppenheimer approach

Eugene S. Kryachko, Eduardo V. Ludeña, Vladimiro Mujica

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19 Citations (Scopus)

Abstract

Local‐scaling transformations are employed in order to formulate a desity functional theory where both electrons and nuclei are treated quantum mechanically. Because of the properties of these transformations, the ensuing version of density functional theory is N‐ and v‐ representable. In particular, we study the effect of these transformations on both densities and generating wave functions, and as a result, a functional for the energy expressed in terms of the electronic and nuclear densities is constructed. Plausible physical approximations for simplifying this electronic‐nuclear functional are considered, and upon variation of the fuctional with respect to the electronic and nuclear densities, a system of coupled Euler–Lagrange equations is obtained.

Original languageEnglish
Pages (from-to)589-604
Number of pages16
JournalInternational Journal of Quantum Chemistry
Volume40
Issue number5
DOIs
Publication statusPublished - 1991

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Wave functions
Density functional theory
density functional theory
formulations
Electrons
electronics
wave functions
nuclei
approximation
electrons
energy

ASJC Scopus subject areas

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

Cite this

Formulation of N‐ and v‐representable density functional theory. IV. Non‐Born–Oppenheimer approach. / Kryachko, Eugene S.; Ludeña, Eduardo V.; Mujica, Vladimiro.

In: International Journal of Quantum Chemistry, Vol. 40, No. 5, 1991, p. 589-604.

Research output: Contribution to journalArticle

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