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
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-rep...
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| Autores principales: | , , , , , , , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2019
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/127326 |
| Aporte de: |
| Sumario: | 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 <i>et al.</i>, 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. |
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