Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Tutkijat

Organisaatiot

  • Fritz-Haber-Institut der Max-Planck-Gesellschaft
  • Temple University
  • University of California at Santa Barbara

Kuvaus

We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach. Here we propose a screened BGE2 (sBGE2) variant that efficiently regulates the coupling of a given electron pair. sBGE2 correctly dissociates H2 and H2+, a problem that has been regarded as a great challenge in density-functional theory for a long time. The sBGE2 functional is then taken as a building block for an orbital-dependent functional, termed ZRPS, which is a natural extension of the PBE0 hybrid functional. While worsening the good performance of sBGE2 in H2 and H2+, ZRPS yields a remarkable and consistent improvement over other density functionals across various chemical environments from weak to strong correlation.

Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli133002
Sivut1-5
JulkaisuPhysical Review Letters
Vuosikerta117
Numero13
TilaJulkaistu - 21 syyskuuta 2016
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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