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

Research output: Contribution to journalReview article

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)309-324
Number of pages16
JournalInternational Journal of Quantum Chemistry
Volume115
Issue number5
DOIs
Publication statusPublished - 2015 Feb 1

Keywords

  • Density functional theory
  • Interaction energy
  • Local response dispersion method
  • Noncovalent interactions
  • Polarizability

ASJC Scopus subject areas

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

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