Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity

B. Verstichel, H. van Aggelen, W. Poelmans, S. Wouters, D. Van Neck
Computational and Theoretical Chemistry
1003 (2013), 12-21


Using variational density matrix optimization with two- and three-index conditions we study the one-dimensional Hubbard model with periodic boundary conditions at various filling factors. Special attention is directed to the full exploitation of the available symmetries, more specifically the combination of translational invariance and space-inversion parity, which allows for the study of large lattice sizes. We compare the computational scaling of three different semidefinite programming algorithms with increasing lattice size, and find the boundary point method to be the most suited for this type of problem. Several physical properties, such as the two-particle correlation functions, are extracted to check the physical content of the variationally determined density matrix. It is found that the three-index conditions are needed to correctly describe the full phase diagram of the Hubbard model. We also show that even in the case of half filling, where the ground-state energy is close to the exact value, other properties such as the spin-correlation function can be flawed.

Open Access version available at UGent repository