Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions

Journal Article · Mon Mar 01 04:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.47.1732· OSTI ID:6708287

Ishikawa, Y ^[1]; Quiney, H M ^[2]

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1. Department of Chemistry and The Chemical Physics Program, University of Puerto Rico, P.O. Box 23346, UPR Station, San Juan, Puerto Rico 00931-3346 (United States)
2. Department of Theoretical Chemistry, University of Oxford, 5 South Parks Road, Oxford OX13UB (United Kingdom)

A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to [ital Z]=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence.

• OSTI ID: 6708287
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 47:3; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CALCULATION METHODS
COULOMB FIELD
COUPLING
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRIC FIELDS
ELEMENTS
EQUATIONS
FLUIDS
FUNCTIONS
GASES
GAUSS FUNCTION
HARTREE-FOCK METHOD
HELIUM
ISOELECTRONIC ATOMS
MANY-BODY PROBLEM
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
PERTURBATION THEORY
RARE GASES
WAVE EQUATIONS
WAVE FUNCTIONS