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Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization
We present local hybrid functionals that incorporate a position-dependent admixture of short-range (screened) nonlocal exact [Hartree-Fock-type (HF)] exchange. We test two limiting cases: screened loc...

Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory

J. Chem. Phys. 129, 124109 (2008); doi:10.1063/1.2978171

Published 25 September 2008

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Igor V. Schweigert and Rodney J. Bartlett
Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA
Adding a fraction of the nonlocal exchange operator to the local orbital-dependent exchange potential improves the many-body perturbation expansion based on the Kohn–Sham determinant. The effect of such a hybrid scheme on the performance of the orbital-dependent correlation functional from the second-order perturbation theory (PT2H) is investigated numerically. A small fraction of the nonlocal exchange is often sufficient to ensure the existence of the self-consistent solution for the PT2H potential. In the He and Be atoms, including 37% of the nonlocal exchange leads to the correlation energies and electronic densities that are very close to the exact ones. In molecules, varying the fraction of the nonlocal exchange may result in the PT2H energy closely reproducing the CCSD(T) value; however such a fraction depends on the system and does not always result in an accurate electronic density. We also numerically verify that the “semicanonical” perturbation series includes most of the beneficial effects of the nonlocal exchange without sacrificing the locality of the exchange potential. ©2008 American Institute of Physics
History: Received 29 January 2008; accepted 13 August 2008; published 25 September 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/124109/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.xp
    Perturbation theory in atomic and molecular physics
  • 31.15.eg
    Exchange-correlation functionals (in current density functional theory) (atoms and molecules)
  • 31.15.bw
    Coupled-cluster theory
  • YEAR: 2008

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ISSN:
0021-9606 (print)   1089-7690 (online)
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