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Test of the g‐matrix condition on the two‐matrix satisfying the pauli restriction
Author(s) -
Kijewski L. J.
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.560060610
Subject(s) - eigenvalues and eigenvectors , matrix (chemical analysis) , mathematics , physics , pure mathematics , quantum mechanics , chemistry , chromatography
Abstract The density matrix f (2) which results from minimizing ( N /2) tr H (2) f (2) subject to the eigenvalue condition on the one‐matrix is put into the G ‐matrix condition. The resulting large negative eigenvalues of the latter indicates significant improvement upon enforcement of this condition. A method of calculation and conditions beyond the G ‐matrix condition are discussed.