An efficient method for strongly correlated electrons in one dimension

Abstract

The one-particle reduced density matrix functional theory in its natural orbital functional (NOF) version is used to study strongly correlated electrons. We show the ability of the Piris NOF 7 (PNOF7) to describe non-dynamic correlation effects in one-dimensional (1D) systems. An extensive study of 1D systems that includes Hydrogen (H) chains and the 1D Hubbard model with periodic boundary conditions is provided. Different filling situations and large sizes with up to 122 electrons are considered. Compared to quasi-exact results, PNOF7 is accurate in different correlation regimes for the 1D Hubbard model even away from the half-filling, and maintains its accuracy when the system size increases. The symmetric and asymmetric dissociations of the linear H chain composed of 50 atoms are described to remark the importance of long-range interactions in presence of strong correlation effects. Our results compare remarkably well with those obtained at the density-matrix renormalization group level of theory.

5 pages, 4 figures, 3 tables

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• DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry
• Benchmarking GNOF against FCI in challenging systems in one, two and three dimensions
• An efficient method for strongly correlated electrons in two-dimensions
• Density Matrices of Seniority-Zero Geminal Wavefunctions
• Electron correlation in the Iron(II) Porphyrin by NOF approximations
• Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
• Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
• Resolution of the identity approximation applied to PNOF correlation calculations