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The antisymmetrization of geminal wave functions
Author(s) -
Peat F. David,
Brown R. J. C.
Publication year - 2009
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.560010651
Subject(s) - geminal , eigenfunction , wave function , antisymmetry , eigenvalues and eigenvectors , hamiltonian (control theory) , orthogonalization , physics , mathematical physics , quantum mechanics , computational chemistry , mathematics , chemistry , algorithm , philosophy , mathematical optimization , linguistics , stereochemistry
Wave functions formed from geminals are discussed, in particular those formed from geminals which are eigenfunctions of the reduced Hamiltonian. An eigenvalue condition for the antisymmetry of such a wave function is given, and a variational procedure suitable for computational purposes is proposed for the case of a truncated basis set.