Related papers: Scaling Invariance of Density Functionals

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…

By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…

We prove the $\Gamma$-convergence of sequences of differentially constrained, random integral functionals of the form \begin{equation*} \int_{U} f\Big(\omega, x/\varepsilon, \mathbb{A} u\Big) \mathrm{d} x \end{equation*} for the class of…

We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…

We have in earlier work (Basse N P 2005, Phys. Lett. A vol. 340 p. 456) reported on intriguing similarities between density fluctuation power versus wavenumber on small (mm) and large (Mpc) scales. In this paper we expand upon our previous…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

We will in this paper report on suggestive similarities between density fluctuation power versus wavenumber on small (mm) and large (Mpc) scales. The small scale measurements were made in fusion plasmas and compared to predictions from…

In this paper, we introduce a nonlocal, variational model for thin films. We consider convolution-type functionals defined on a thin domain whose thickness is of order $\gamma$, where the effective interactions range between points is of…

In this paper we show a density property for fractional weighted Sobolev spaces. That is, we prove that any function in a fractional weighted Sobolev space can be approximated by a smooth function with compact support. The additional…

The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

We prove a theorem, using the density functional approach and relying on a classical result by Lieb and Simon on Thomas-Fermi model, showing that in the thermodynamic limit bulk matter is at most semiclassical and coherence preserving. The…

We study the adsorption of a fluid in the grand canonical ensemble occurring at a planar heterogeneous wall which is decorated with a chemical stripe of width $L$. We suppose that the material of the stripe strongly preferentially adsorbs…

Using the self-contained PDE analysis, this paper investigates the existence and the decay properties of the invariant measure in elliptic homogenization of non-divergence form with an interface assumptions on the leading coefficient $A$…