Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v148_n2_p_Alcoba |
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todo:paper_00219606_v148_n2_p_Alcoba2023-10-03T14:24:38Z Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Honoré, E.M. Poelmans, W. Van Neck, D. Bultinck, P. De Baerdemacker, S. Ground state Matrix algebra Optimization Quantum theory Wave functions Computational costs Configuration interaction method Configuration interactions Electron systems Optimization problems Reduced-density matrix Semidefinite programs Variational treatment Quantum chemistry This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal. © 2018 Author(s). JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v148_n2_p_Alcoba |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Ground state Matrix algebra Optimization Quantum theory Wave functions Computational costs Configuration interaction method Configuration interactions Electron systems Optimization problems Reduced-density matrix Semidefinite programs Variational treatment Quantum chemistry |
| spellingShingle |
Ground state Matrix algebra Optimization Quantum theory Wave functions Computational costs Configuration interaction method Configuration interactions Electron systems Optimization problems Reduced-density matrix Semidefinite programs Variational treatment Quantum chemistry Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Honoré, E.M. Poelmans, W. Van Neck, D. Bultinck, P. De Baerdemacker, S. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| topic_facet |
Ground state Matrix algebra Optimization Quantum theory Wave functions Computational costs Configuration interaction method Configuration interactions Electron systems Optimization problems Reduced-density matrix Semidefinite programs Variational treatment Quantum chemistry |
| description |
This work proposes the variational determination of two-electron reduced density matrices corresponding to the ground state of N-electron systems within the doubly occupied-configuration-interaction methodology. The P, Q, and G two-index N-representability conditions have been extended to the T1 and T2 (T2′) three-index ones and the resulting optimization problem has been addressed using a standard semidefinite program. We report results obtained from the doubly occupied-configuration-interaction method, from the two-index constraint variational procedure and from the two- and three-index constraint variational treatment. The discussion of these results along with a study of the computational cost demanded shows the usefulness of our proposal. © 2018 Author(s). |
| format |
JOUR |
| author |
Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Honoré, E.M. Poelmans, W. Van Neck, D. Bultinck, P. De Baerdemacker, S. |
| author_facet |
Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Honoré, E.M. Poelmans, W. Van Neck, D. Bultinck, P. De Baerdemacker, S. |
| author_sort |
Alcoba, D.R. |
| title |
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| title_short |
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| title_full |
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| title_fullStr |
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| title_full_unstemmed |
Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions |
| title_sort |
direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: the influence of three-index n -representability conditions |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v148_n2_p_Alcoba |
| work_keys_str_mv |
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| _version_ |
1782027895581966336 |