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

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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 in...

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Autores principales: Alcoba, D.R., Valdemoro, C., Tel, L.M., Pérez-Romero, E.
Formato: JOUR
Materias:
Correlation methods
Electrons
Ground state
Matrix algebra
Correlation matrix
Reduced density matrix
Carrier concentration
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10502947_v77_n4_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10502947_v77_n4_p_Alcoba
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spelling todo:paper_10502947_v77_n4_p_Alcoba2023-10-03T15:59:56Z Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case Alcoba, D.R. Valdemoro, C. Tel, L.M. Pérez-Romero, E. Correlation methods Electrons Ground state Matrix algebra Correlation matrix Reduced density matrix Carrier concentration 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10502947_v77_n4_p_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Correlation methods
Electrons
Ground state
Matrix algebra
Correlation matrix
Reduced density matrix
Carrier concentration
spellingShingle Correlation methods
Electrons
Ground state
Matrix algebra
Correlation matrix
Reduced density matrix
Carrier concentration
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
topic_facet Correlation methods
Electrons
Ground state
Matrix algebra
Correlation matrix
Reduced density matrix
Carrier concentration
description 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.
format JOUR
author Alcoba, D.R.
Valdemoro, C.
Tel, L.M.
Pérez-Romero, E.
author_facet Alcoba, D.R.
Valdemoro, C.
Tel, L.M.
Pérez-Romero, E.
author_sort Alcoba, D.R.
title Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_short Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_full Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_fullStr Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_full_unstemmed Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
title_sort controlling the n - and s -representability of the second-order reduced density matrix: the doublet-state case
url http://hdl.handle.net/20.500.12110/paper_10502947_v77_n4_p_Alcoba
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AT valdemoroc controllingthenandsrepresentabilityofthesecondorderreduceddensitymatrixthedoubletstatecase
AT tellm controllingthenandsrepresentabilityofthesecondorderreduceddensitymatrixthedoubletstatecase
AT perezromeroe controllingthenandsrepresentabilityofthesecondorderreduceddensitymatrixthedoubletstatecase
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