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Título: | Variational determination of the two-particle reduced density matrix within the doubly occupied configuration interaction space: Exploiting translational and reflection invariance |
Autor: | Massaccesi, Gustavo E.; Rubio-García, Álvaro CSIC ORCID; Capuzzi, P.; Ríos, E.; Oña, Ofelia B.; Dukelsky, Jorge CSIC ORCID; Lain, L.; Torre, A.; Alcoba, Diego Ricardo | Fecha de publicación: | 28-ene-2021 | Editor: | Institute of Physics Publishing | Citación: | Journal of Statistical Mechanics: Theory and Experiment 2021: 013110 (2021) | Resumen: | This work incorporates translational and reflection symmetry reductions to the variational determination of the two-particle reduced density matrix (2-RDM) corresponding to the ground state of N-particle systems, within the doubly occupied configuration interaction (DOCI) space. By exploiting these symmetries within this lower-bound variational methodology it is possible to treat larger systems than those previously studied. The 2-RDM matrix elements are calculated by imposing up to four-particle N-representability constraint conditions using standard semidefinite programing algorithms. The method is applied to the one- and two-dimensional XXZ spin 1/2 model of quantum magnetism. Several observables including the energy and the spin-spin correlation functions are obtained to assess the physical content of the variationally determined 2-RDM. Comparison with quantum-Monte Carlo and matrix product state simulations shows that in most cases only requiring up to three-particle positivity conditions is enough to correctly describe the ground-state properties of these one- and two-dimensional models. | Versión del editor: | http://dx.doi.org/10.1088/1742-5468/abd940 | URI: | http://hdl.handle.net/10261/248366 | DOI: | 10.1088/1742-5468/abd940 | Identificadores: | doi: 10.1088/1742-5468/abd940 issn: 1742-5468 |
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