相关论文: Thomas-Fermi Theory
In this short note we argue that Thomas-Fermi Theory the simplest of all density functional theories, although failing to explain features such as binding or stability of negative ions, is surprisingly accurate in estimating sizes of atoms.…
We investigate a semiclassical momentum density energy functional for atoms and show that it yields the same value as the well-known Thomas-Fermi functional. In fact, we show an explicit relation between the minimizers of the two…
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…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defined and properties given. The relationship between…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…
We briefly review the Thomas-Fermi statistical model of atoms in the classical non-relativistic formulation and in the generalised finite-nucleus relativistic formulation. We then discuss the classical generalisation of the model to finite…
We propose a simple approach for studying systems of compressed matter based on the Thomas-Fermi statistical model of single atom. The central point of our work is the development of the concept of ``statistical ionization'' by compression;…
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
The Thomas-Fermi approximation is a powerful method that has been widely used to describe atomic structures, finite nuclei, and nonuniform matter in supernovae and neutron-star crusts. Nonuniform nuclear matter at subnuclear density is…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
The purpose of this note is to give an elementary derivation of a lower bound on the relativistic Thomas-Fermi-Weizs\"acker-Dirac functional of Thomas-Fermi type and to apply it to get an upper bound on the excess charge of this model.