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

journal contribution
posted on 2024-11-01, 05:52 authored by Manolo Per, Salvy RussoSalvy Russo, Ian Snook
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.

History

Journal

Journal of Chemical Physics

Volume

130

Number

134103

Issue

13

Start page

134103-1

End page

134103-6

Total pages

6

Publisher

American Institute of Physics

Place published

United States

Language

English

Copyright

© 2009 American Institute of Physics.

Former Identifier

2006011689

Esploro creation date

2020-06-22

Fedora creation date

2010-11-18