Searcharxiv⌕ Search
Home/Archive/arXiv

arXiv · 1911.10157

An efficient method for strongly correlated electrons in two-dimensions

Ion Mitxelena·Mario Piris
View original source ↗Read source document ↗Export metadata ↓

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.

Explore related subjects

cond-mat.str-elphysics.chem-ph

Keep this discovery

BibTeXRIS

Ion Mitxelena, Mario Piris. 2020-01-23. An efficient method for strongly correlated electrons in two-dimensions. https://doi.org/10.1063/1.5140985

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Competing Interlayer Loop Currents and Superconductivity in the Bilayer $t$-$J_\perp$-$V$ Model

The recent discovery of high-$T_c$ superconductivity in pressurized and thin-film bilayer nickelates, featuring a strong interlayer exchange coupling, and their potential similarities with cuprate superconductors, has made this a very active topic in condensed matter physics. In the present paper we study the strongly correlated one-orbital ($d_{x^2-y^2}$) bilayer $t$-$J_\perp$-$V$ model for nickelates, where $V$ denotes the Coulomb interactions, using a controlled large-$N$ expansion at and beyond the mean-field level. Focusing on the out-of-plane spin exchange interaction ($J_\perp$), we find that it triggers both out-of-plane $s$-wave superconductivity and an out-of-plane bond-order phase ($z$-BOP) instability. The $z$-BOP gives rise to a complex $z$-axis hopping dominated by its imaginary component, which drives out-of-plane currents and induces in-plane ones, spontaneously forming on the vertical plaquettes a loop-current state that breaks time-reversal symmetry. Competition between this loop-current phase and superconductivity yields a dome-shaped superconducting region, with optimal superconductivity occurring near the $z$-BOP quantum critical point. The resulting phase diagram features a pure loop-current region, a low-doping coexistence phase, a pure superconducting state at higher doping, and a correlated metallic state.

cond-mat.str-el↗
arXiv2026

Optically induced metallic state with persistent monoclinic symmetry in NdNiO$_3$

Understanding whether electronic and structural order remain coupled under nonequilibrium conditions is a central challenge in correlated materials. Here, we simultaneously track metallicity and symmetry across the photoinduced insulator-to-metal transition in NdNiO$_3$ using time-resolved optical reflectivity and symmetry-sensitive second-harmonic generation. We find that metallic reflectivity emerges at significantly lower excitation fluence than restoration of the orthorhombic high-temperature symmetry. As a result, optical excitation stabilizes a metastable state that combines the reflectivity of the metallic phase with the monoclinic symmetry of the insulating phase, revealing an optically induced monoclinic metal. Only at substantially higher fluences does the symmetry fully recover to that of the high-temperature phase. These results demonstrate a nonequilibrium decoupling of metallicity and structural symmetry and establish simultaneous multiprobe spectroscopy as a powerful approach for identifying emergent phases in correlated materials.

cond-mat.str-el↗
arXiv2026

Instabilities in self-consistent diagrammatic approaches and how to cure them

While self-consistent diagrammatic approaches are widely used to compute the physical properties of correlated quantum materials, their applicability may get severely hindered precisely in the parameter regions, where the most exciting physics is observed. One of the major issues, referred to as "misleading convergence", is the tendency of iterative schemes to converge to unphysical fixed points for intermediate-to-strong electronic interactions, regardless of numerical accuracy of the computation. Here, we explicitly verify that the origin of this problem in several established self-consistent many-electron approaches, defined in the general diagrammatic framework of the boson-exchange formalism, resides exclusively in the stability condition of the respective iteration schemes, and not in an intrinsic breakdown of their self-consistent diagrammatic description. This insight enables a simple and general remedy, as recently proposed in Phys. Rev. Lett. 137, 016502 (2026): The redefinition of the iterative procedure, by inverting the unstable eigendirections of the Jacobian associated to the fixed point of the self-consistent algorithm. We illustrate the successful outcome of this procedure by means of systematic calculations performed on testbed, exactly solvable, models. Our results demonstrate that the physical fixed point of the diagrammatic schemes we considered can be stabilized, de facto, across the entire parameter range, including the most challenging nonperturbative/strong-coupling regimes.

cond-mat.str-el↗