Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5118899
Keywords
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Funding
- Universidad de Buenos Aires [20020150100157BA]
- Consejo Nacional de Investigaciones Cientificas y Thcnicas [PIP 11220130100377CO, PIP 11220130100311CO, 11220150100442CO, 2013-1401PCB]
- Agencia Nacional de Promocion Cientifica y Tecnologica, Argentina [PICT-201-0381]
- Spanish Ministerio de Ciencia, Innovacion y Universidades
- European Regional Development Fund (FEDER) [FIS2015-63770-P, PGC2018-094180-B-I00]
- Consejo Nacional de Investigaciones Cientificas y Tecnicas
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This 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. Published under license by AIP Publishing.
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