相关论文: Analysis of quasi-planar defects using the Thomas-…

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 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…

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…

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…

The semi-classical approach leading to the Thomas-Fermi (TF) model provides a simple universal thermodynamic description of the electronic cloud surrounding the nucleus in an atom. This model is known to be exact at the limit of…

We provide {\it a priori} error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizs\"acker (TFW) model and of the Kohn-Sham model, within the local density…

We consider minimization problems of the Thomas-Fermi-Dirac-von Weizs\"{a}cker (TFDW) type, in which the Newtonian potential is perturbed by a background potential satisfying mild conditions and which ensures the existence of minimizers. We…

We provide a priori error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizs\"{a}cker (TFW) model and for the spectral discretization of the Kohn-Sham model,…

We systematically develop a density functional description for the equilibrium properties of a two-dimensional, harmonically trapped, spin-polarized dipolar Fermi gas based on the Thomas-Fermi von Weizs\"acker approximation. We pay…

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 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…

The recently developed semiclassical variational Wigner-Kirkwood (VWK) approach is applied to finite nuclei using external potentials and self-consistent mean fields derived from Skyrme interactions and from relativistic mean field theory.…

The Feynman, Metropolis and Teller treatment of compressed atoms is extended to the relativistic regimes. Each atomic configuration is confined by a Wigner-Seitz cell and is characterized by a positive electron Fermi energy. The…

We prove that in Thomas-Fermi-Dirac-von Weizs\"acker theory, a nucleus of charge $Z>0$ can bind at most $Z+C$ electrons, where $C$ is a universal constant. This result is obtained through a comparison with Thomas-Fermi theory which, as a…

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…

The magnetic extension of the Thomas-Fermi-Weizs\"acker kinetic energy is used within density-functional-theory to numerically obtain the ground state densities and energies of two-dimensional quantum dots. The results are thoroughly…

It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weiz\"acker functional, but seems to be in contradiction with the…

Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…

We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…

We consider the Thomas--Fermi--Dirac--von~Weizs{\"a}cker model for a system composed of infinitely many nuclei placed on a periodic lattice and electrons with a periodic density. We prove that if the Dirac constant is small enough, the…