Classifying variational functions for quasi-one-dimensional systems and incorporating electron correlation

Journal Article · Sun May 01 00:00:00 EDT 1988 · Theor. Exp. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00534601· OSTI ID:6281279

Chugreev, A L; Misurkin, I A

A classification is proposed for the variation functions in the variable localized geminals (VLG) approximation based on the types of variational function in the unrestricted Hartree-Fock (UHF) method for one-dimensional systems. It has been found that functions of VLG type provide better incorporation of electron-correlation effects than do UHF ones. A study has been made on the phase diagram for the electronic states of polyacetylene in relation to the electron-electron parameters in the extended Hubbard Hamiltonian containing certain types of VLG function.

• Research Organization: Karpov Physical Chemistry Research Institute, Moscow (USSR)
• OSTI ID: 6281279
• Journal Information: Theor. Exp. Chem. (Engl. Transl.); (United States), Vol. 23:6; Other Information: Translated from Teoretich. Eksper. Khimiya; 23: No. 6, 665-672(Nov-Dec 1987)
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMIC MODELS
ELECTRON CORRELATION
VARIATIONAL METHODS
CLASSIFICATION
CONFIGURATION INTERACTION
COULOMB FIELD
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
FUNCTIONS
GROUND STATES
GROUP THEORY
HAMILTONIANS
HARTREE-FOCK METHOD
ONE-DIMENSIONAL CALCULATIONS
PHASE DIAGRAMS
POLYACETYLENES
QUANTUM MECHANICS
RENORMALIZATION
CORRELATIONS
DIAGRAMS
ELECTRIC FIELDS
ENERGY LEVELS
HYDROCARBONS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MATHEMATICS
MECHANICS
ORGANIC COMPOUNDS
POLYENES
QUANTUM OPERATORS
400201* - Chemical & Physicochemical Properties
657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics