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Abstract:

A 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 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. © 2008 The American Physical Society.

Registro:

Documento: Artículo
Título:Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
Autor:Alcoba, D.R.; Valdemoro, C.; Tel, L.M.; Pérez-Romero, E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
Instituto de Matemáticas y Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, 28006 Madrid, Spain
Departamento de Química Física, Facultad de Ciencias, Universidad de Salamanca, 3708 Salamanca, Spain
Palabras clave:Correlation methods; Electrons; Ground state; Matrix algebra; Correlation matrix; Reduced density matrix; Carrier concentration
Año:2008
Volumen:77
Número:4
DOI: http://dx.doi.org/10.1103/PhysRevA.77.042508
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v77_n4_p_Alcoba

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Citas:

---------- APA ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M. & Pérez-Romero, E. (2008) . Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case. Physical Review A - Atomic, Molecular, and Optical Physics, 77(4).
http://dx.doi.org/10.1103/PhysRevA.77.042508
---------- CHICAGO ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E. "Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case" . Physical Review A - Atomic, Molecular, and Optical Physics 77, no. 4 (2008).
http://dx.doi.org/10.1103/PhysRevA.77.042508
---------- MLA ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E. "Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 77, no. 4, 2008.
http://dx.doi.org/10.1103/PhysRevA.77.042508
---------- VANCOUVER ----------
Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E. Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case. Phys Rev A. 2008;77(4).
http://dx.doi.org/10.1103/PhysRevA.77.042508