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Statistical properties of spin‐adapted reduced Hamiltonians
Author(s) -
Mas V.,
Planelles J.,
Karwowski J.,
Rajadell F.
Publication year - 1994
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.560510615
Subject(s) - hamiltonian (control theory) , density matrix , spin density , statistical physics , hamiltonian matrix , physics , electron , quantum mechanics , chemistry , condensed matter physics , mathematics , quantum , eigenvalues and eigenvectors , mathematical optimization , symmetric matrix
The first two moments of the spectral density distributions of the second‐ and the third‐order spin‐adapted reduced Hamiltonian ( SRH ) matrices have been calculated and compared with the corresponding quantities describing the full configuration interaction ( FCI ) Hamiltonian matrix. It has been demonstrated that the differences between the SRH and FCI spectral density distributions sharply increase with increasing difference between the number of electrons and the order of SRH . © 1994 John Wiley & Sons, Inc.