Wave-function inspired density functional applied to the H2/H2 + challenge

Igor Ying Zhang, Patrick Rinke, Matthias Scheffler

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)
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Abstract

We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional - BGE2 - which terminates the BGE expansion at the second-order, but retains the self-consistent coupling of electron-pair correlations. We demonstrate that BGE2 is size consistent and one-electron 'self-correlation' free. The electron-pair correlation coupling ensures the correct H2 dissociation limit and gives a finite correlation energy for any system even if it has a no energy gap. BGE2 provides a good description of both H2 and dissociation, which is regarded as a great challenge in density functional theory (DFT). We illustrate the behavior of BGE2 analytically by considering H2 in a minimal basis. Our analysis shows that BGE2 captures essential features of the adiabatic connection path that current state-of-the-art DFT approximations do not.

Original languageEnglish
Article number073026
Pages (from-to)1-16
JournalNew Journal of Physics
Volume18
Issue number7
DOIs
Publication statusPublished - 1 Jul 2016
MoE publication typeA1 Journal article-refereed

Keywords

  • adiabatic-connetion path
  • density-functional theory
  • molecular dissociation
  • near-degeneracy correlation

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