Finite--basis-set approach to the Dirac-Hartree-Fock equations
Journal Article
·
· Phys. Rev. Lett.; (United States)
A variational Dirac-Hartree-Fock procedure is introduced which does not exhibit problems of spurious roots, variational collapse, or continuum dissolution. The optimized eigenvalues converge uniformly from above to the numerical Dirac-Hartree-Fock results as the dimension of the basis set is increased. Results for the 1s-italic/sup 2/, 2s-italic/sup 2/, and 2p-italic/sub 1/2//sup 2/ shells are presented as examples.
- Research Organization:
- Harvard Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138
- OSTI ID:
- 5571237
- Journal Information:
- Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 57:4; ISSN PRLTA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
DATA
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
EIGENVALUES
ENERGY SPECTRA
EQUATIONS
HARTREE-FOCK METHOD
INFORMATION
MATHEMATICS
NUMERICAL ANALYSIS
NUMERICAL DATA
OPTIMIZATION
PARTIAL DIFFERENTIAL EQUATIONS
SPECTRA
THEORETICAL DATA
VARIATIONAL METHODS
WAVE EQUATIONS
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
DATA
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
EIGENVALUES
ENERGY SPECTRA
EQUATIONS
HARTREE-FOCK METHOD
INFORMATION
MATHEMATICS
NUMERICAL ANALYSIS
NUMERICAL DATA
OPTIMIZATION
PARTIAL DIFFERENTIAL EQUATIONS
SPECTRA
THEORETICAL DATA
VARIATIONAL METHODS
WAVE EQUATIONS