Related papers: Mass splitting in the Thomas-Fermi-Dirac-von Weizs…
We analyze the convergence of the electron density and relative energy with respect to a perfect crystal of a class of volume defects that are compactly contained along one direction while being of infinite extent along the other two using…
We consider two nonlocal variational models arising in physical contexts. The first is the Thomas-Fermi-Dirac-von Weiz\"{a}cker (TFDW) model, introduced in the study of ionization of atoms and molecules, and the second is the liquid drop…
In the computation of the material properties of random alloys, the method of "special quasirandom structures" attempts to approximate the properties of the alloy on a finite volume with higher accuracy by replicating certain statistics of…
We establish a pointwise stability estimate for the Thomas-Fermi-von Weizs\"acker (TFW) model, which demonstrates that a local perturbation of a nuclear arrangement results also in a local response in the electron density and electrostatic…
We study the ionization problem in the Thomas-Fermi-Dirac-von Weizs\"acker theory for atoms and molecules. We prove the nonexistence of minimizers for the energy functional when the number of electrons is large and the total nuclear charge…
We prove that both the liquid drop model in $\mathbb{R}^3$ with an attractive background nucleus and the Thomas-Fermi-Dirac-von Weizs\"{a}cker (TFDW) model attain their ground-states \emph{for all} masses as long as the external potential…
We study the homogenization of the Thomas-Fermi-von Weizsacker (TFW) model for 2D materials. It consists in considering 2D-periodic nuclear densities with periods going to zero. We study the behavior of the corresponding ground state…
We investigate the source of error in the Thomas-Fermi-von Weizs\"acker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of…
The focus of our paper is to investigate the possibility of a minimizer for the Thomas-Fermi-Dirac-von Weizs\"{a}cker model on the lattice graph $\mathbb{Z}^{3}$. The model is described by the following functional: \begin{equation*}…
This paper is divided into two parts. In the first one the von Weizs\"acker term is introduced to the Magnetic TF theory and the resulting MTFW functional is mathematically analyzed. In particular, it is shown that the von Weizs\"acker term…
The aim of this article is to propose a mathematical model describing the electronic structure of crystals with local defects in the framework of the Thomas-Fermi-von Weizs\"acker (TFW) theory. The approach follows the same lines as that…
We show that the molecular relativistic Thomas-Fermi-Weizs\"acker functional consisting of atoms of atomic numbers $Z_1,...,Z_k$ has a minimizer, if the particle number $N$ is constrained to a number less or equal to the total nuclear…
In this work, we address the convergence of a finite element approximation of the minimizer of the Freidlin-Wentzell (F-W) action functional for non-gradient dynamical systems perturbed by small noise. The F-W theory of large deviations is…
We assess the ability of the Thomas--Fermi--von Weizsacker (TFW) functional within orbital-free density functional theory (DFT) to describe itinerant magnetism. Magnetic stability is evaluated through the susceptibility obtained from the…
We propose a density functional theory of Thomas-Fermi-Dirac-von Weizs\"acker type to describe the response of a single layer of graphene resting on a dielectric substrate to a point charge or a collection of charges some distance away from…
We analyze a variant of the Desai-Zwanzig model [J. Stat. Phys. {\bf 19}1-24 (1978)]. In particular, we study stationary states of the mean field limit for a system of weakly interacting diffusions moving in a multi-well potential energy…
The effect of strong quantising magnetic field on low density stellar matter is investigated using Thomas-Fermi-Dirac (TFD) model. The Wigner-Seitz cell structure is assumed for the low density matter. The significant changes in the…
In this note, we exhibit a situation where a stationary state of Moffatt's ideal magnetic relaxation problem is different than the corresponding force-free $L^2$ energy minimizer of Woltjer's variational principle. Such examples have been…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
Two-wave with diffuse power (TWDP) is one of the most promising models for description of small-scale fading effects in emerging wireless networks. However, its current statistical characterization has several fundamental issues. Primarily,…