Multiconfiguration Hartree-Fock method: Direct diagonalization for the construction of a multielectron basis

Journal Article · Thu Jul 15 00:00:00 EDT 2010 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776110070034· OSTI ID:21443486

Ivanov, O V ^[1]

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1. Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)

A method based on the direct diagonalization of basis states in the framework of the multiconfiguration Hartree-Fock procedure has been proposed for constructing the multielectron basis. With the use of the technique of ladder operators of the orbital angular momentum and spin, this method has been generalized to the case of arbitrary electron configurations. It has been shown that such an approach can be easily implemented on a computer and has low requirements for computational resources in the case of d and f-electrons. The calculations of the multielectron basis states have been exemplified for several electron configurations and various sets of quantum numbers.

• OSTI ID: 21443486
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 111, Issue 1; Other Information: DOI: 10.1134/S1063776110070034; Copyright (c) 2010 Pleiades Publishing, Ltd.; ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION
ELECTRONS
HARTREE-FOCK METHOD
ORBITAL ANGULAR MOMENTUM
QUANTUM NUMBERS
QUANTUM OPERATORS
QUANTUM STATES
SPIN
ANGULAR MOMENTUM
APPROXIMATIONS
CALCULATION METHODS
ELEMENTARY PARTICLES
FERMIONS
LEPTONS
MATHEMATICAL OPERATORS
PARTICLE PROPERTIES