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Unrestricted Hartree–Fock then and now
Author(s) -
Nesbet R. K.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20370
Subject(s) - hartree–fock method , formalism (music) , open shell , quantum mechanics , physics , electronic correlation , quantum , electron , atomic physics , chemistry , art , musical , visual arts
The unrestricted Hartree–Fock model of interacting electrons originated as an approximation that incorporates exchange‐polarization effects for open‐shell atoms and molecules. Spontaneous symmetry‐breaking is described by this model, in particular for dissociating covalent bonds, but is limited to exchange in the Hartree–Fock context. When this model is extended to an orbital functional theory, which can include quantitative effects of electronic correlation, it becomes a widely applicable formalism for many‐body theory. This conceptual extension is discussed. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005