Explicit correlation factors

Cole M. Johnson, So Hirata, Seiichiro Ten-no

Research output: Contribution to journalArticle

Abstract

We analyze the performance of 17 different correlation factors in explicitly correlated second-order many-body perturbation calculations for correlation energies. Highly performing correlation factors are found to have near-universal shape and size in the short range of electron-electron distance (0<r12<1.5 a.u.). The long-range behavior (r12>1.5 a.u.) is insignificant insofar as the factor becomes near constant, leaving an orbital expansion to describe decoupled electrons. An analysis based on a low-rank Taylor expansion of the correlation factor seems limited, except that a negative second derivative with the value of around −1.3 a.u. correlates with high performance.

Original languageEnglish (US)
Pages (from-to)247-252
Number of pages6
JournalChemical Physics Letters
Volume683
DOIs
StatePublished - Sep 1 2017

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Keywords

  • Basis set
  • Correlation energy
  • Correlation hole
  • Cusp condition

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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