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Issue 34, 2015
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Range separated hybrids of pair coupled cluster doubles and density functionals

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Abstract

Pair coupled cluster doubles (pCCD) is a size-consistent, size-extensive, low-cost simplification of CCD that has been shown to be able to describe static correlation without breaking symmetry. We combine pCCD with Kohn–Sham functionals of the density and the local pair density in order to incorporate dynamic correlation in pCCD while maintaining its low cost. Double counting is eliminated by splitting the (interelectron) Coulomb operator into complementary short- and long-range parts, and evaluating the two-body energy with pCCD in the long-range and with density functionals in the short-range. This simultaneously suppresses self-interaction in the Hartree-exchange term of the functionals. Generalizations including a fraction of wavefunction two-body energy in the short-range are also derived and studied. The improvement of our pCCD+DFT hybrids over pCCD is demonstrated in calculations on benchmarks where both types of correlation are important.

Graphical abstract: Range separated hybrids of pair coupled cluster doubles and density functionals

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Publication details

The article was received on 14 May 2015, accepted on 30 Jul 2015 and first published on 03 Aug 2015


Article type: Paper
DOI: 10.1039/C5CP02773J
Citation: Phys. Chem. Chem. Phys., 2015,17, 22412-22422
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    Range separated hybrids of pair coupled cluster doubles and density functionals

    A. J. Garza, I. W. Bulik, T. M. Henderson and G. E. Scuseria, Phys. Chem. Chem. Phys., 2015, 17, 22412
    DOI: 10.1039/C5CP02773J

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