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Issue 5, 2008
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Electron correlation from path resummations: the double-excitation star

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Abstract

Resummation over a selected subset of paths allows the approximate evaluation of an N-electron path-integral. In particular, we show that the double excitation star graph, consisting of all doubly excited determinants attached to the reference Hartree–Fock determinant, has an energy which is easily calculated in O[N4] time after integral precomputation, and produces binding curves of a similar quality to CCSD theory for a range of systems including the N2 molecule, the hydrogen-bonded water dimer, and dispersion dominated Ne2 and Ar2 dimers.

Graphical abstract: Electron correlation from path resummations: the double-excitation star

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Publication details

The article was received on 15 Oct 2007, accepted on 14 Nov 2007 and first published on 29 Nov 2007


Article type: Paper
DOI: 10.1039/B715773H
Citation: Phys. Chem. Chem. Phys., 2008,10, 652-657
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    Electron correlation from path resummations: the double-excitation star

    A. J. W. Thom, G. H. Booth and A. Alavi, Phys. Chem. Chem. Phys., 2008, 10, 652
    DOI: 10.1039/B715773H

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