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Spontaneous symmetry breaking and electron correlation
Author(s) -
Sˇuba S.,
Whitehead M. A.
Publication year - 1997
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/(sici)1097-461x(1997)65:1<9::aid-qua2>3.0.co;2-#
Subject(s) - electronic correlation , symmetry breaking , physics , electron , symmetry (geometry) , correlation , spontaneous symmetry breaking , explicit symmetry breaking , quantum mechanics , theoretical physics , statistical physics , mathematics , geometry
The Dyson equation and Green's function formalism map the problem of N electrons in the Born–Oppenheimer nuclear field into a one‐electron Schrödinger equation problem in quantum chemistry. The mass operator contains the information about electron correlation, and the ground‐state energy, electron affinity, and ionization energy of a molecular system. This pseudopotential approach is combined with the random‐phase approximation (RPA) method to give a model with spontaneous symmetry breaking, where the relevant features are incorporated in a transparent way. An effective potential is developed consisting of a Hartree–Fock solution with auxiliary fields to probe for deformation instabilities. The model is then connected to a closely related perturbative propagator approach and linked with the configuration interaction formalism. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 9–17, 1997