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
Collections
Source
Journal of Chemical Physics
Type
Journal article
Book Title
Entity type
Access Statement
License Rights
Restricted until
2037-12-31
Downloads
File
Description