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We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional…
The purpose of this review is to revisit recent results in the literature where quantum plasmas with arbitrary degeneracy degree are considered. This is different from a frequent approach, where completely degeneracy is assumed in dense…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
We provide an ergodic theorem for certain Banach-space valued functions on structures over $\ZZ^d$, which allow for existence of frequencies of finite patterns. As an application we obtain existence of the integrated density of states for…
The determination of the two-body density functional from its one-body density is achieved for Moshinsky's harmonium model, using a phase-space formulation, thereby resolving its phase dilemma. The corresponding sign rules can equivalently…
In this paper, we study the prototypical model of liquid-liquid phase separation, the Cahn-Hilliard functional, in a highly irregular setting. Specifically, we analyze potentials with low regularity vanishing on space-dependent wells. Under…
The phase-field system is a nonlinear model that has significant applications in material sciences. In this paper, we are concerned with the uniqueness of determining the nonlinear energy potential in a phase-field system consisting of…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in the sound absorption, heat capacity, thermal conductivity and other quantities, an exact description of their microscopic nature is…
The Kohn-Sham iteration of generalized density-functional theory on Banach spaces with Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density. This result…
Potentials play an important role in solving boundary value problems for elliptic equations. In the middle of the last century, a potential theory was constructed for a two-dimensional elliptic equation with one singular coefficient. In the…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole…
In order to quantify the error budget in the measured probability distribution functions of cell densities, the two-point statistics of cosmic densities in concentric spheres is investigated. Bias functions are introduced as the ratio of…
The phase diagram of the two-dimensional t-J model is determined accurately at low electron density by a combination of analytic and numerical techniques. The ground state exhibits three phases in the limit of zero electron density: an…