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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Detalles Bibliográficos
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.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v148_n2_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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).

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