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

A. RUBIO-GARCIA; J. DUKELSKY; D.R. ALCOBA; P. CAPUZZI; O.B. OÑA; E. RIOS; A. TORRE; L. LAIN

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2019 vol. 151 p. 154104 - 154104

0021-9606

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.