The antisymmetrization of geminal wave functions | Zendy

Peat F. David | Zendy; Brown R. J. C. | Zendy

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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.

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