相关论文: Homogenization of 2D materials in the Thomas-Fermi…
The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…
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 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 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…
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 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…
Using Thomas-Fermi (TF) and Thomas-Fermi-Dirac (TFD) models, we have investigated the properties of electron gas inside two-dimensional (2D) Wigner-Seitz (WS) cells in presence of a strong orthogonal quantizing magnetic field. The…
The average-density approximation is used to construct a nonlocal kinetic energy functional for an inhomogeneous two-dimensional Fermi gas. This functional is then used to formulate a Thomas-Fermi von Weizs\"acker-like theory for the…
This paper deals with the approximation and homogenization of thermoelastic wave model. First, we study the homogenization problem of a weakly coupled thermoelastic wave model with rapidly varying coefficients, using a semigroup approach,…
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…
This work presents a rigorous prediction of the effective equations governing the paramagnetic-ferromagnetic phase transition in a perforated three-dimensional body. Assuming a periodic distribution of perforations, we investigate the…
Compelling evidence suggests distinct correlated electron behavior may exist only in clean 2D materials such as 1T-TaS2. Unfortunately, experiment and theory suggest that extrinsic disorder in free standing 2D layers disrupts…
The self-consistent Thomas-Fermi approximation is an essential method for studying the non-uniform nuclear matter with relativistic mean-field theory. In this method, the nucleon distribution in the Wigner-Seitz cell is obtained…
This paper studies DFT models for homogeneous 1D materials in the 3D space. It follows our previous work about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy…
Layered transition metal dichalcogenides (TMDs) are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe2 a CDW sets in at TCDW…
We study the non-uniform nuclear matter using the self-consistent Thomas--Fermi approximation with a relativistic mean-field model. The non-uniform matter is assumed to be composed of a lattice of heavy nuclei surrounded by dripped…
The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG…
In the framework of linearized elasticity, we study thin elastic composite plates with thickness $\delta$. The plates contain small, rigid rectangular plates distributed periodically along $\varepsilon$. Between two neighboring rigid plates…