Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Takeshi Sato*, Hiromi Nakai

*この研究の対応する著者

研究成果査読

176 被引用数 (Scopus)

抄録

A new method to calculate the atom-atom dispersion coefficients in a molecule is proposed for the use in density functional theory with dispersion (DFT-D) correction. The method is based on the local response approximation due to Dobson and Dinte [Phys. Rev. Lett. 76, 1780 (1996)], with modified dielectric model recently proposed by Vydrov and van Voorhis [J. Chem. Phys. 130, 104105 (2009)]. The local response model is used to calculate the distributed multipole polarizabilities of atoms in a molecule, from which the dispersion coefficients are obtained by an explicit frequency integral of the Casimir-Polder type. Thus obtained atomic polarizabilities are also used in the damping function for the short-range singularity. Unlike empirical DFT-D methods, the local response dispersion (LRD) method is able to calculate the dispersion energy from the ground-state electron density only. It is applicable to any geometry, free from physical constants such as van der Waals radii or atomic polarizabilities, and computationally very efficient. The LRD method combined with the long-range corrected DFT functional (LC-BOP) is applied to calculations of S22 weakly bound complex set [Phys. Chem. Chem. Phys. 8, 1985 (2006)]. Binding energies obtained by the LC-BOP+LRD agree remarkably well with ab initio references.

本文言語English
論文番号224104
ジャーナルJournal of Chemical Physics
131
22
DOI
出版ステータスPublished - 2009

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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