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In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…
We analyze spin density waves (SDWs) in the Hubbard model on a square lattice within the framework of inhomogeneous dynamical mean field theory (iDMFT). Doping the half-filled Hubbard model results in a change of the antiferromagnetic…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
The one-dimensional half-filled Hubbard model is considered at zero temperature within the cellular dynamical mean-field theory (CDMFT). By the computation of the spectral gap and the energy density with various cluster and bath sizes we…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
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…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
By using unbiased continuos-space quantum Monte Carlo simulations, we investigate the ground state properties of a one-dimensional repulsive Fermi gas subjected to a commensurate periodic optical lattice (OL) of arbitrary intensity. The…
We explore systematically the ground state properties of one dimensional fermions with long-range interactions decaying in a power law $\sim1/r^\alpha$ through the density matrix renormalization group algorithm. By comparing values of…
We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…
We reconsider the quantum inverse scattering approach to the one-dimensional Hubbard model and work out some of its basic features so far omitted in the literature. It is our aim to show that $R$-matrix and monodromy matrix of the Hubbard…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a…
We investigate Luttinger Liquid superlattices, a periodic structure composed of two kinds of one-dimensional systems of interacting electrons. We calculate several properties of the low-energy sector: the effective charge and spin…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Systems of fermions described by the three-dimensional (3D) repulsive Hubbard model on a cubic lattice have recently attracted considerable attention due to their possible experimental realization via cold atoms in an optical lattice.…