Finite basis sets for the Dirac equation constructed from B splines

Journal Article · Fri Jan 15 04:00:00 EST 1988 · Phys. Rev. A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.37.307· OSTI ID:5714479

Johnson, W R; Blundell, S A; Sapirstein, J

A procedure is given for constructing basis sets for the radial Dirac equation from B splines. The resulting basis sets, which include negative-energy states in a natural way, permit the accurate evaluation of the multiple sums over intermediate states occurring in relativistic many-body calculations. Illustrations are given for the Coulomb-field Dirac equation and tests of the resulting basis sets are described. As an application, relativistic corrections to the second-order correlation energy in helium are calculated. Another application is given to determine the spectrum of thallium (where finite--nuclear-size effects are important) in a model potential. Construction of B-spline basis sets for the Dirac-Hartree-Fock equations is described and the resulting basis sets are applied to study the cesium spectrum.

• Research Organization: Department of Physics, University of Notre Dame, Notre Dame, Indiana 46556
• OSTI ID: 5714479
• Journal Information: Phys. Rev. A; (United States), Journal Name: Phys. Rev. A; (United States) Vol. 37:2; 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
ALKALI METALS
ATOMS
CESIUM
CORRELATIONS
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EQUATIONS
FLUIDS
FUNCTIONS
GASES
HELIUM
MANY-BODY PROBLEM
METALS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
PERTURBATION THEORY
RARE GASES
SPLINE FUNCTIONS
THALLIUM
WAVE EQUATIONS