Extremal properties of energetic functional for excited atom states

Journal Article · Sun Jan 01 04:00:00 EST 1989 · Sov. Phys. J. (Engl. Transl.); (United States)

OSTI ID:5971940

Zelichenko, V M; Koryukina, E V

The extremal properties of total energy functionals of excited states are studied in this paper as a function of the selection of trial functions. The investigation is performed in the approximations of a frozen atomic core with its electron relaxation and correlation taken into account in the ground-state wave function. Within the framework of the one-electron approximation multielectron functions are given in the form of determinants comprised from one-electron functions. The Hartree-Fock approximation for excited states associated with the frozen atomic core for unexcited electrons in the excited-state wave function does not apparently yield the correct extremal behavior of the excited-state energy functional. Taking account of core relaxation has value, in principle, since it corrects the minimax properties of this functional. The required behavior of this functional yields a generalized one-electron approximation.

• Research Organization: Tomsk State Univ. (USSR)
• OSTI ID: 5971940
• Journal Information: Sov. Phys. J. (Engl. Transl.); (United States), Journal Name: Sov. Phys. J. (Engl. Transl.); (United States) Vol. 31:7; ISSN SOPJA
• Country of Publication: United States
• Language: English

Related Subjects

657002* -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMIC MODELS
BOUNDARY CONDITIONS
CORRELATIONS
EIGENVALUES
ELECTRON CORRELATION
ENERGY LEVELS
EXCITED STATES
FUNCTIONALS
FUNCTIONS
GROUND STATES
HAMILTONIANS
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATRIX ELEMENTS
MECHANICS
QUANTUM MECHANICS
QUANTUM OPERATORS
RELAXATION
WAVE FUNCTIONS