Ground state of two electrons on concentric spheres

Details Ground state of two electrons on concentric spheres Ground state of two electrons on concentric spheres

2010-04-13

arxiv.org/abs/1004.2097v3

Phys. Rev. A 81, 052510 (2010)

Physics

Condensed Matter

Other Condensed Matter

10 pages, 10 figures

Scientific paper

10.1103/PhysRevA.81.052510

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.

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