Local response dispersion method: A density-dependent dispersion correction for density functional theory

研究成果: Review article査読

9 被引用数 (Scopus)

抄録

This review presents theoretical developments and benchmark studies of the local response dispersion (LRD) method. In this scheme, the dispersion correction energy is obtained as the sum of two-center (atom-atom) and multicenter (atom-atomic pair and atomic pair-atomic pair) contributions, which are computed using the electron density and well-established numerical quadrature. While two-center interactions are sufficient to reproduce interaction energies at equilibrium geometries, multicenter interactions are important for obtaining the accurate asymptotic behavior. Wide assessments indicate that the LRD method with the long-range corrected-B88 exchange and one-parameter progressive correlation functional is suitable to provide intermolecular interaction energies for various electronic states. In addition, the LRD method reduces errors not only in intermolecular interactions but also in reaction and conformational energies.

本文言語English
ページ(範囲)309-324
ページ数16
ジャーナルInternational Journal of Quantum Chemistry
115
5
DOI
出版ステータスPublished - 2015 2 1

ASJC Scopus subject areas

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

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