Self-consistent field treatment and analytical energy gradient of local response dispersion method

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14 Citations (Scopus)

Abstract

This study presents the self-consistent field (SCF) treatment of the local response dispersion (LRD) method. The implementation of SCF involves the modification of the Kohn-Sham Fock matrix by adding the dispersion potential. The derivatives of atomic pseudo-polarizabilities with respect to the density variables, which are required for evaluating the dispersion potential, are efficiently updated in the SCF procedure. Analytical energy gradient of the LRD method is also developed based on the SCF treatment. Numerical assessments of the present treatment clarified that the SCF effect brings about minor changes in both energy and electronic structure. The computational time, and number of SCF iterations, are essentially unaffected by moving from a non-self-consistent implementation to a self-consistent one. For the geometry optimizations for weakly interacting systems, the inclusion of the LRD energy gradients is shown to be essential for accurately demonstrating the intermolecular geometric parameters.

Original languageEnglish
Pages (from-to)257-262
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number3
DOIs
Publication statusPublished - 2013 Feb 5

Keywords

  • S22 benchmark set
  • analytical energy gradient
  • dispersion potential
  • geometry optimization
  • local response dispersion method

ASJC Scopus subject areas

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

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