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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| Autores principales: | 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. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v148_n2_p_Alcoba |
| Aporte de: |
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