Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem.

Abstract

Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the… (More)
DOI: 10.1063/1.4789814

2 Figures and Tables

Topics

  • Presentations referencing similar topics