Ground state of two electrons on concentric spheres
Abstract
We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several electronic structure models are analyzed, ranging from the mean-field approximation (restricted and unrestricted Hartree-Fock solutions) to configuration interaction expansion, leading to near-exact wave functions and energies. The M{\o}ller-Plesset energy corrections (up to third-order) and the asymptotic expansion for the large-spheres regime are also considered. We also study the position intracules derived from approximate and exact wave functions. We find evidence for the existence of a long-range Coulomb hole in the large-spheres regime, and infer that unrestricted Hartree-Fock theory over-localizes the electrons.
Keywords
Cite
@article{arxiv.1004.2097,
title = {Ground state of two electrons on concentric spheres},
author = {Pierre-François Loos and Peter M. W. Gill},
journal= {arXiv preprint arXiv:1004.2097},
year = {2010}
}
Comments
10 pages, 10 figures