Efficient way of including self-interaction in the problem of self-consistent field
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
The author propose an efficient way of compensating for the electron self-interaction in a many-electron problem. Our approach does not require large blocks of densities and potentials for each one-electron level to be stored in a computer memory. We verify the efficiency of the approach in calculation of ionization energies and full atomic energies for H-K, Kr, Xe, Ni, Cu, Zn and Ca.
- OSTI ID:
- 5338559
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 28:2; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ATOMIC MODELS
ATOMS
BERYLLIUM
CALCIUM
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
COPPER
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FLUIDS
FUNCTIONS
GASES
HARTREE-FOCK METHOD
HYDROGEN
IONIZATION POTENTIAL
KRYPTON
LITHIUM
MATHEMATICAL MODELS
MECHANICS
METALS
NICKEL
NONMETALS
OCCUPATION NUMBER
ORIENTATION
QUANTUM MECHANICS
RARE GASES
SELF-CONSISTENT FIELD
SELF-ENERGY
SIMULATION
SPIN ORIENTATION
TRANSITION ELEMENTS
WAVE FUNCTIONS
XENON
ZINC
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ATOMIC MODELS
ATOMS
BERYLLIUM
CALCIUM
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
COPPER
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
FLUIDS
FUNCTIONS
GASES
HARTREE-FOCK METHOD
HYDROGEN
IONIZATION POTENTIAL
KRYPTON
LITHIUM
MATHEMATICAL MODELS
MECHANICS
METALS
NICKEL
NONMETALS
OCCUPATION NUMBER
ORIENTATION
QUANTUM MECHANICS
RARE GASES
SELF-CONSISTENT FIELD
SELF-ENERGY
SIMULATION
SPIN ORIENTATION
TRANSITION ELEMENTS
WAVE FUNCTIONS
XENON
ZINC