Multiconfiguration Hartree-Fock method and many-body perturbation theory: A unified approach

Journal Article · Sat Mar 14 23:00:00 EST 1987 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.35.2429· OSTI ID:6011485

Morrison, J C; Fischer, C F

The multiconfiguration Hartree-Fock theory and many-body perturbation theory are combined in a calculation of the correlation energy of the ground state of the neutral beryllium atom. For this purpose the two-component Be multiconfiguration Hartree-Fock wave function is treated as a reference state and perturbation theory is used to systematically improve upon the accuracy of this function. The correlation energy of each pair of occupied orbitals is determined by solving numerically a coupled set of two-particle inhomogeneous equations. A detailed comparison is made with other beryllium calculations.

• Research Organization: Department of Physics, University of Louisville, Louisville, Kentucky 40292
• OSTI ID: 6011485
• Journal Information: Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 35:6; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
ATOMS
BERYLLIUM
BINDING ENERGY
CORRELATIONS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
METALS
PAIRING ENERGY
PERTURBATION THEORY
WAVE FUNCTIONS