Anisotropic intracule densities and electron correlation in H2: A quantum Monte Carlo study

Per, M, Russo, S and Snook, I 2009, 'Anisotropic intracule densities and electron correlation in H2: A quantum Monte Carlo study', Journal of Chemical Physics, vol. 130, no. 13.


Document type: Journal Article
Collection: Journal Articles

Title Anisotropic intracule densities and electron correlation in H2: A quantum Monte Carlo study
Author(s) Per, M
Russo, S
Snook, I
Year 2009
Journal name Journal of Chemical Physics
Volume number 130
Issue number 13
Total pages 6
Publisher American Institute of Physics
Abstract We derive efficient quantum Monte Carlo estimators for the anisotropic intracule and extracule densities. These estimators are used in conjunction with an accurate explicitly correlated wave function to investigate the bond-length dependence of electron correlation effects in the ground-state H2 molecule. It is shown that the localized increase in the magnitude of the correlation energy as the bond is stretched is accompanied by highly anisotropic correlation effects. In addition, we find a small long-range part of the Coulomb hole, which is present even at the equilibrium bond length.
Subject Atomic and Molecular Physics
DOI - identifier 10.1063/1.3098353
Copyright notice © 2009 American Institute of Physics.
ISSN 0021-9606
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