Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Derk P. Kooi, Paola Gori-Giorgi*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Interpolating the exchange–correlation energy along the density-fixed adiabatic connection of density functional theory is a promising way to build approximations that are not biased toward the weakly correlated regime. These interpolations can be performed at the global (integrated over all spaces) or at the local level, using energy densities. Many features of the relevant energy densities as well as several different ways to construct these interpolations, including comparisons between global and local variants, are investigated here for the analytically solvable Hooke’s atom series, which allows for an exploration of different correlation regimes. We also analyze different ways to define the correlation kinetic energy density, focusing on the peak in the kinetic correlation potential.

Original languageEnglish
Article number166
Pages (from-to)1-12
Number of pages12
JournalTheoretical Chemistry Accounts
Volume137
Issue number12
Early online date3 Nov 2018
DOIs
Publication statusPublished - Dec 2018

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Keywords

  • Density functional theory
  • Electronic correlation
  • Exchange–correlation functionals

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