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A density matrix approach to multiconfiguration calculations
Author(s) -
Harriman John E.
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.560050739
Subject(s) - hamiltonian (control theory) , wave function , hamiltonian matrix , matrix (chemical analysis) , density matrix , configuration interaction , spin density , electron , electron density , quantum mechanics , physics , chemistry , r matrix , atomic physics , computational chemistry , molecular physics , symmetric matrix , molecule , mathematics , condensed matter physics , eigenvalues and eigenvectors , mathematical optimization , chromatography , quantum
Density matrix components are determined for a wave function of multiconfiguration type. The array containing information required to obtain the two‐electron charge density matrix can also be used to construct the N‐electron (spin‐free) Hamiltonian configuration interaction matrix from the two‐electron reduced Hamiltonian matrix. This array can be obtained in several ways and suggests a useful conceptual organization.