1997Journal of Physics B Atomic Molecular and Optical PhysicsRequires access

Calculation of the atomic kinetic energy from a density functional virial relationship

Patricio Fuentealba

Open publisher page 10 citations

Abstract

The kinetic energies of a series of atoms and ions have been calculated with a high degree of accuracy using some known exchange energy functional and the electrostatic potential. They are related to the kinetic energy functional through the virial equations. The kinetic energy contribution to the ionization potential has also been calculated to a very high degree of accuracy. It has also been shown that the Hartree - Fock kinetic energy density is very well reproduced. This method, however, does not generate an Euler equation because the electrostatic potential as a function of the density is unknown. All the calculations have been performed using Hartree - Fock densities.

About this research paper

What this paper is about

The kinetic energies of a series of atoms and ions have been calculated with a high degree of accuracy using some known exchange energy functional and the electrostatic potential. They are related to the kinetic energy functional through the virial equations. The kinetic energy contribution to the ionization potential has also been calculated to a very high degree of accuracy. It has also been shown that the Hartree - Fock kinetic energy density is very well reproduced. This method, however, does not generate an Euler equation because the electrostatic potential as a function of the density is unknown. All the calculations have been performed using Hartree - Fock densities.

Why it matters

OpenAlex reports 10 citations for this work. Citation counts describe recorded attention and do not establish research quality.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

The kinetic energies of a series of atoms and ions have been calculated with a high degree of accuracy using some known exchange energy functional and the electrostatic potential. They are related to the kinetic energy functional through the virial equations. The kinetic energy contribution to the ionization potential has also been calculated to a very high degree of accuracy. It has also been shown that the Hartree - Fock kinetic energy density is very well reproduced. This method, however, does not generate an Euler equation because the electrostatic potential as a function of the density is unknown. All the calculations have been performed using Hartree - Fock densities.

Key concepts: Kinetic energy, Virial theorem, Virial coefficient, Atomic physics, Potential energy, Ion, Ionization, Chemistry

Related papers

Back to paper searchBrowse research topicsOriginal source
Calculation of the atomic kinetic energy from a density functional virial relationship — Research Paper | ScholarLens