A combined analytical and numerical strategy to solve the atomic Hartree-Fock equations in momentum space

Journal Article · Fri Apr 01 04:00:00 EST 1994 · Journal of Computational Physics; (United States)

DOI:https://doi.org/10.1006/jcph.1994.1062· OSTI ID:7157083

De Windt, L; Defranceschi, M ^[1]; Fischer, P ^[2]; Delhalle, J; Fripiat, J G ^[3]

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1. CE-Saclay, Gif-sur-Yvette (France)
2. CE-Saclay, Gif-sur-Yvette (France) Universite de Paris-Dauphine (France)
3. Facultes Universitaires N.D. de la Paix, Namur (Belgium)

The momentum representation offers new opportunities to obtain high quality approximate solutions to the Hartree-Fock equations. The self-consistent field method is applied here to the ground states of four- (Li[sup [minus]], Be, and B[sup +]) and ten- (F[sup [minus]], Ne, and Na[sup +]) electron atoms in momentum space. Analytical calculations using momentum space gaussian functions, together with Gauss quadrature and gaussian fit, are combined to compute the atomic Hartree-Fock orbitals. 29 refs., 4 figs., 5 tabs.

• OSTI ID: 7157083
• Journal Information: Journal of Computational Physics; (United States), Journal Name: Journal of Computational Physics; (United States) Vol. 111:2; ISSN JCTPAH; ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ATOMIC MODELS
CALCULATION METHODS
COMPUTERIZED SIMULATION
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
NUMERICAL SOLUTION
SIMULATION