An efficient method for strongly correlated electrons in two-dimensions

TL;DR

This paper introduces PNOF7, a reduced density matrix-based method that efficiently captures strong electron correlation effects in two-dimensional systems, outperforming traditional methods in accuracy and computational cost.

Contribution

The paper presents PNOF7, a novel RDM-based approach that accurately describes strong correlations in 2D systems with reduced computational complexity and no dependence on dimensionality.

Findings

PNOF7 accurately models strong correlation effects in 2D Hubbard and hydrogen lattices.

PNOF7 achieves results comparable to DMRG and quantum Monte Carlo methods.

The method maintains computational efficiency and convergence across various system sizes and fillings.

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.