Related papers: Scaling Invariance of Density Functionals
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
A detailed investigation of the scaling properties of the fully finite ${\cal O}(n)$ systems with long-range interaction, decaying algebraically with the interparticle distance $r$ like $r^{-d-\sigma}$, below their upper critical dimension…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
We study several one dimensional step flow models. Numerical simulations show that the slope of the profile exhibits scaling in all cases. We apply a scaling ansatz to the various step flow models and investigate their long time evolution.…
A coarse-grained model of dense hard sphere colloids building on simple notions of particle mobility and spatial coherence is presented and shown to reproduce results of experiments and simulations for key quantities such as the…
In order to investigate whether galaxy structures are compatible with the predictions of the standard LCDM cosmology, we focus here on the analysis of several simple and basic statistical properties of the galaxy density field. Namely, we…
In homogenization theory and multiscale modeling, typical functions satisfy the scaling law $f^{\epsilon}(x) = f(x,x/\epsilon)$, where $f$ is periodic in the second variable and $\epsilon$ is the smallest relevant wavelength,…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Presented here are calculations of the distortion of the density of an electron gas due to the electrostatic field of a proton. Several models based upon the local density approximation (LDA) of density functional theory [linear response…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…
Friedel oscillations (FO) of electron density caused by a delta-like neutral impurity in two-dimensional (2D) systems in a magnetic field are calculated. Three 2D cases are considered: free electron gas, monolayer graphene and group-VI…
In fundamental-measure theories the bulk excess free-energy density of a hard-sphere fluid mixture is assumed to depend on the partial number densities ${\rho_i}$ only through the four scaled-particle-theory variables ${\xi_\alpha}$, i.e.,…
We extend our previous description of the superscaling phenomenon in inclusive electron scattering within the Coherent Density Fluctuation Model (CDFM). This model is a natural extension to finite nuclei of the Relativistic Fermi Gas Model…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
We study simultaneous homogenization and dimensional reduction of integral functionals for maps in manifold-valued Sobolev spaces. Due to the superlinear growth regime, we prove that the density of the $\Gamma$-limit is a tangential…