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Variational localized‐site cluster expansions. VIII. Projection of spin symmetries
Author(s) -
Klein D. J.,
GarcíaBach M. A.
Publication year - 1977
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.560120206
Subject(s) - singlet state , wave function , homogeneous space , cluster (spacecraft) , projection (relational algebra) , ground state , symmetry (geometry) , spin (aerodynamics) , component (thermodynamics) , physics , function (biology) , paramagnetism , quantum mechanics , mathematics , geometry , excited state , thermodynamics , algorithm , evolutionary biology , biology , computer science , programming language
We investigate the total spin structure of an approximate localized‐site wave function for a collection of paramagnetic sites interacting so as to favor a singlet ground state. As the number of sites becomes infinite we obtain the distribution of weights of the different symmetry components of the localized site wave function; further, although only a very small fraction of such nonsymmetric wave functions is actually singlet, we find that it generally yields the same bulk property expectation values as its singlet‐projected component.