Related papers: Reduced Density Matrix Functional Theory at Finite…
We study the one-body reduced density matrix of a system of $N$ one-dimensional impenetrable anyons trapped by a harmonic potential. To this purpose we extend two methods developed to tackle related problems, namely the determinant approach…
The density-matrix renormalization group (DMRG) applied to transfer matrices allows it to calculate static as well as dynamical properties of one-dimensional quantum systems at finite temperature in the thermodynamic limit. To this end the…
This paper studies quantum systems with a finite number of degrees of freedom in the context of non-extensive thermodynamics. A trial density matrix, obtained by heuristic methods, is proved to be the equilibrium density matrix. If the…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
We study a model of random colliding particles interacting with an infinite reservoir at fixed temperature and chemical potential. Interaction between the particles is modeled via a Kac master equation \cite{kac}. Moreover, particles can…
We propose a method to obtain the thermal-equilibrium density matrix of a many-body quantum system using artificial neural networks. The variational function of the many-body density matrix is represented by a convolutional neural network…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at finite temperature which is capable of reproducing the…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
An expansion method for perturbation of the zero temperature grand canonical density matrix is introduced. The method achieves quadratically convergent recursions that yield the response of the zero temperature density matrix upon variation…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
Approximations to the many-fermion free energy density functional that include the Thomas-Fermi (TF) form for the non-interacting part lead to singular densities for singular external potentials (e.g. attractive Coulomb). This limitation of…
We review recently introduced numerical methods for the unbiased detection of the order parameter and/or dominant correlations, in many-body interacting systems, by using reduced density matrices. Most of the paper is devoted to the…
The thermodynamics for a system with given temperature, density, and volume is described by the Canonical ensemble. The thermodynamics for a corresponding system with the same temperature, volume, and average density is described by the…
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…