Local-scaling transformations and the direct determination of Kohn--Sham orbitals and potentials for beryllium
Journal Article
·
· Journal of Chemical Physics; (United States)
- Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela)
- Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 50 (Japan)
- Bogoliubov Institute for Theoretical Physics, 252130 Kiev-130 (Ukraine)
Local-scaling transformations are used in the present work to obtain accurate Kohn--Sham 1[ital s] and 2[ital s] orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn--Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn--Sham potential and analyze it in terms of its exchange-only and correlation contributions.
- DOE Contract Number:
- FG05-94ER14428
- OSTI ID:
- 7061559
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:1; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ACYL RADICALS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRONIC EQUIPMENT
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EQUILIBRIUM
EQUIPMENT
EXCITATION
FORMYL RADICALS
GEOMETRY
GROUND STATES
HARMONIC OSCILLATORS
IONS
ISOMERIZATION
MATHEMATICS
MULTIPLETS
OPTIMIZATION
OSCILLATORS
PHYSICAL PROPERTIES
POTENTIAL ENERGY
RADICALS
STABILITY
TRIPLETS
400201 -- Chemical & Physicochemical Properties
664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ACYL RADICALS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
DIPOLE MOMENTS
ELECTRONIC EQUIPMENT
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EQUILIBRIUM
EQUIPMENT
EXCITATION
FORMYL RADICALS
GEOMETRY
GROUND STATES
HARMONIC OSCILLATORS
IONS
ISOMERIZATION
MATHEMATICS
MULTIPLETS
OPTIMIZATION
OSCILLATORS
PHYSICAL PROPERTIES
POTENTIAL ENERGY
RADICALS
STABILITY
TRIPLETS