Literature DB >> 20572693

Correlation energy of two electrons in a ball.

Pierre-François Loos1, Peter M W Gill.   

Abstract

We study the ground-state correlation energy E(c) of two electrons of opposite spin confined within a D-dimensional ball (D > or = 2) of radius R. In the high-density regime, we report accurate results for the exact and restricted Hartree-Fock energy, using a Hylleraas-type expansion for the former and a simple polynomial basis set for the latter. By investigating the exact limiting correlation energy E(c)(0) = lim(R-->0)E(c) for various values of D, we test our recent conjecture [P.-F. Loos and P. M. W. Gill, J. Chem. Phys. 131, 241101 (2009)] that in the large-D limit, E(c)(0) approximately -delta(2)/8 for any spherically symmetric confining external potential, where delta = 1/(D-1).

Year:  2010        PMID: 20572693     DOI: 10.1063/1.3455706

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Distributed Gaussian orbitals for the description of electrons in an external potential.

Authors:  Léa Brooke; Alejandro Diaz-Marquez; Stefano Evangelisti; Thierry Leininger; Pierre-François Loos; Nicolas Suaud; J A Berger
Journal:  J Mol Model       Date:  2018-07-26       Impact factor: 1.810

  1 in total

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