An efficient method for strongly correlated electrons in two-dimensions

Abstract

This work deals with the problem of strongly correlated electrons in two-dimensions (2D). We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their occupation numbers. Specifically, the Piris Natural Orbital Functional 7 (PNOF7) is used for studying the 2D Hubbard model and hydrogen square lattices. The singlet ground-state is studied, as well as the doublet mixed quantum state obtained by extracting an electron from the system. Our method satisfies two-index necessary N-representability conditions of the two-particle RDM (2RDM) and guarantees the conservation of the total spin. We show the ability of PNOF7 to describe strong correlation effects in these 2D systems by comparing our results with exact diagonalization, density matrix renormalization group (DMRG), and auxiliary-field quantum Monte Carlo calculations. PNOF7 overcomes variational 2RDM methods with two- and three-index positivity N-representability conditions, reducing computational cost to mean-field scaling. Consistent results are obtained for small and large systems up to 144 electrons, weak and strong correlation regimes, and many filling situations. Unlike other methods, there is no dependence on dimensionality in the results obtained with PNOF7, and no particular difficulties have been observed to converge PNOF7 away from half-filling. Smooth double occupancy of sites is obtained regardless of the filling. Symmetric dissociation of 2D hydrogen lattices shows that long-range nondynamic correlation drammatically affects electron detachment energies. PNOF7 compares well with DMRG along the dissociation curve.

8 pages, 6 figures, 4 Tables

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Cited by in corpus (8)

• Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation
• 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
• 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