Related papers: Correction to kinetic energy density using exactly…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
A representation of polymer self-consistent field theory equivalent to quantum density functional theory is given in terms of non-orthogonal basis sets. Molecular integrals and self-consistent equations for spherically symmetric systems…
Thomas-Fermi model is applied to describe some basic properties of a negative hydrogen ion in a strong electric field. The equilibrium ionic size, energy and polarizability of the ion are calculated. Collective modes of the dipole…
The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…
Within exact electron density-functional theory, we investigate Kohn-Sham (KS) potentials, orbital energies, and non-interacting kinetic energies of the fractional ions of Li, C and F. We use quantum Monte Carlo densities as input, which…
In a recent paper [Phys.~Rev.~A {\bf 89}, 022503 (2014)], the average density approximation (ADA) was implemented to develop a parameter-free, nonlocal kinetic energy functional to be used in the orbital-free density-functional theory of an…
In this article we build a metric for a classical general relativistic electron model with QED corrections. We calculate the stress-energy tensor for the radiative corrections to the Coulomb potential in both the near-field and far-field…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
Nucleon density distributions and nucleus-nucleus interaction potentials for the reactions $^{16}$O+$^{40}$Ca, $^{16}$O+$^{56}$Fe and $^{16}$O+$^{90}$Zr have been calculated in the framework of the modified Thomas-Fermi method and…
The simplest, algebraic quantum-electrodynamical corrections, due to the double-negative energy subspace and instantaneous interactions, are computed to the no-pair energy of two-spin-1/2-fermion systems. Numerical results are reported for…
Density functional theory (DFT) is notorious for the absence of gradient corrections to the two-dimensional (2D) Thomas-Fermi kinetic-energy functional; it is widely accepted that the 2D analog of the 3D von Weizs\"acker correction…
We study Coulomb drag between an active layer with a clean electron liquid and a passive layer with a pinned electron lattice in the regime of fast intralayer equilibration. Such a two-fluid system offers an experimentally realizable way to…
We present systematic ab initio calculations of the charge carrier correlations between adjacent layers of two-dimensional materials in the presence of both charged impurity and strain disorder potentials using the examples of monolayer and…
Coulomb corrections for quasi-elastic scattering of electrons by nuclei are calculated using eikonal distorted waves. Corrections to the lowest-order eikonal approximation are included in order to obtain accurate results. Spin-dependent…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for 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…
We study {{\rm C}$_{60}$} with the use of Thomas-Fermi theory. A spherical shell model is invoked to treat the nuclear potential, where the nuclear and core charges are smeared out into a shell of constant surface charge density. The…
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables. The formal fourth-order expansion is convergent for…
We employ a variational method, in the framework of the Thomas-Fermi approximation, to study the effect of the symmetry energy on the neutron skin thickness and the symmetry energy coefficients of various neutron rich nuclei. We concentrate…