A simple but fully nonlocal correction to the random phase approximation

Adrienn Ruzsinszky, John P. Perdew, Gbor I. Csonka

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27 Citations (Scopus)

Abstract

The random phase approximation (RPA) stands on the top rung of the ladder of ground-state density functional approximations. The simple or direct RPA has been found to predict accurately many isoelectronic energy differences. A nonempirical local or semilocal correction to this direct RPA leaves isoelectronic energy differences almost unchanged, while improving total energies, ionization energies, etc., but fails to correct the RPA underestimation of molecular atomization energies. Direct RPA and its semilocal correction may miss part of the middle-range multicenter nonlocality of the correlation energy in a molecule. Here we propose a fully nonlocal, hybrid-functional-like addition to the semilocal correction. The added full nonlocality is important in molecules, but not in atoms. Under uniform-density scaling, this fully nonlocal correction scales like the second-order-exchange contribution to the correlation energy, an important part of the correction to direct RPA, and like the semilocal correction itself. For the atomization energies of ten molecules, and with the help of one fit parameter, it performs much better than the elaborate second-order screened exchange correction.

Original languageEnglish
Article number114110
JournalJournal of Chemical Physics
Volume134
Issue number11
DOIs
Publication statusPublished - Mar 21 2011

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ASJC Scopus subject areas

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

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