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Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particle N-representability conditions: Application to the XXZ model of quantum magnetism

AuthorsRubio-García, Álvaro ; Dukelsky, Jorge ; Alcoba, D. R.; Capuzzi, P.; Oña, O. B.; Ríos, E.; Torre, A.; Lain, L.
Issue Date15-Oct-2019
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 151: 154104 (2019)
AbstractThis work deals with the variational determination of the two-particle reduced density matrix (2-RDM) and the energy corresponding to the ground state of N-particle systems within the doubly occupied configuration interaction (DOCI) space. Here, we impose for the first time up to four-particle N-representability constraint conditions in the variational determination of the 2-RDM matrix elements using the standard semidefinite programming algorithms. The energies and 2-RDMs obtained from this treatment and the corresponding computational costs are compared with those arisen from previously reported less restrictive variational methods [D. R. Alcoba et al., J. Chem. Phys. 149, 194105 (2018)] as well as with the exact DOCI values. We apply the different approximations to the one-dimensional XXZ model of quantum magnetism, which has a rich phase diagram with one critical phase and constitutes a stringent test for the method. The numerical results show the usefulness of our treatment to achieve a high degree of accuracy.
Description11 pags., 5 figs., 1 app.
Publisher version (URL)http://dx.doi.org/10.1063/1.5118899
Identifiersdoi: 10.1063/1.5118899
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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