Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
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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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 |
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R-134 |
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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 |
| work_keys_str_mv |
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| _version_ |
1807315284045856768 |