Finite jellium models. I. Restricted Hartree-Fock calculations

Date

2005

Authors

Ghosh, Sankha
Gill, Peter

Journal Title

Journal ISSN

Volume Title

Publisher

American Institute of Physics (AIP)

Abstract

Restricted Hartree-Fock calculations have been performed on the Fermi configurations of n electrons confined within a cube. The self-consistent-field orbitals have been expanded in a basis of N particle-in-a-box wave functions. The difficult one- and two-electron integrals have been reduced to a small set of canonical integrals that are calculated accurately using quadrature. The total energy and exchange energy per particle converge smoothly toward their limiting values as n increases; the highest occupied molecular orbital-lowest unoccupied molecular orbital gap and Dirac coefficient converge erratically. However, the convergence in all cases is slow.

Description

Keywords

Keywords: Dirac coefficients; Hartee-Fock calculations; Jellium; Molecular orbitals; Approximation theory; Electrochemistry; Electronic structure; Kinetic energy; Magnetic fields; Monte Carlo methods; Quantum theory; Statistical methods; Fermi level

Citation

Source

Journal of Chemical Physics

Type

Journal article

Book Title

Entity type

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License Rights

Restricted until

2037-12-31