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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/14551

Controlling the N - and S -representability of the second-order reduced density matrix: The doublet-state case

AutorAlcoba, Diego Ricardo; Valdemoro, Carmela ; Tel, Luis María; Pérez-Romero, Encarnación
Palabras claveMatrix algebra
N-body problems
Quantum chemistry
[PACS] Theory of electronic structure, electronic transitions, and chemical binding in atoms and molecules
[PACS] Electron correlation calculations for atoms and ions: excited states
[PACS] Group-theoretical methods in atomic and molecular physics
Fecha de publicación17-abr-2008
EditorAmerican Physical Society
CitaciónPhysical Review A 77(4): 042508 (2008)
ResumenA purification procedure that simultaneously corrects the N- and S-representability main defects of a second-order reduced density matrix (2RDM), second-order hole reduced density matrix (2HRDM), and second-order G matrix is presented here. In this purifying procedure, the generalized unitarily invariant second-order matrix decomposition [D. R. Alcoba, Int. J. Quantum Chem. 97, 776 (2004)] for the 2RDM and the 2HRDM as well as for the G matrix is combined with the S-representability conditions. In particular, here we will focus our attention on the RDMs corresponding to doublet states. We will thus explicitly give the S-representability conditions that a two-body correlation matrix has to satisfy when an N-electron system is in a doublet spin-state in the spin-component of maximum projection. Furthermore, as a consequence of the G-matrix spin properties (which directly affect the S-representability of the 2RDM), we show that a different contracting form for the 2RDM is possible. The numerical results presented in this work confirm the efficiency of our purifying procedure.
Descripción12 pages, 6 figures, 3 tables.-- PACS nrs.: 31.10.+z; 31.15.vj; 31.15.xh.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevA.77.042508
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