Kinetic-energy density functional: Atoms and shell structure

Garcia-Gonzalez, P; Alvarellos, J E; Chacon, E

doi:10.1103/PhysRevA.54.1897

Title: Kinetic-energy density functional: Atoms and shell structure

Full Record
Other Related Research

Abstract

We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. {copyright} {ital 1996 The American Physical Society.}

Authors:

Garcia-Gonzalez, P; Alvarellos, J E; Chacon, E ^[1]

Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60.141, E-28080 Madrid (Spain)

Publication Date:: Sun Sep 01 00:00:00 EDT 1996

OSTI Identifier:: 383126

Resource Type:: Journal Article

Journal Name:: Physical Review A

Additional Journal Information:: Journal Volume: 54; Journal Issue: 3; Other Information: PBD: Sep 1996

Country of Publication:: United States

Language:: English

Subject:: 66 PHYSICS; ATOMIC MODELS; KINETIC ENERGY; SHELL MODELS; FUNCTIONALS; IONIZATION POTENTIAL; ELECTRONIC STRUCTURE; ELECTRON DENSITY; DENSITY FUNCTIONAL METHOD; CHEMICAL POTENTIAL

Citation Formats


                    Garcia-Gonzalez, P, Alvarellos, J E, Chacon, E, and Instituto de Ciencias de Materiales, Consejo Superior de Investigaciones Cientificas, Cantoblanco, E-28049 Madrid. Kinetic-energy density functional: Atoms and shell structure.  United States: N. p., 1996. 
        Web.  doi:10.1103/PhysRevA.54.1897.

Copy to clipboard


                    Garcia-Gonzalez, P, Alvarellos, J E, Chacon, E, & Instituto de Ciencias de Materiales, Consejo Superior de Investigaciones Cientificas, Cantoblanco, E-28049 Madrid. Kinetic-energy density functional: Atoms and shell structure.  United States.  https://doi.org/10.1103/PhysRevA.54.1897

Copy to clipboard


                    Garcia-Gonzalez, P, Alvarellos, J E, Chacon, E, and Instituto de Ciencias de Materiales, Consejo Superior de Investigaciones Cientificas, Cantoblanco, E-28049 Madrid. 1996.  
        "Kinetic-energy density functional: Atoms and shell structure".  United States.  https://doi.org/10.1103/PhysRevA.54.1897.

Copy to clipboard


                    
@article{osti_383126,

  title        = {Kinetic-energy density functional: Atoms and shell structure},

  author       = {Garcia-Gonzalez, P and Alvarellos, J E and Chacon, E and Instituto de Ciencias de Materiales, Consejo Superior de Investigaciones Cientificas, Cantoblanco, E-28049 Madrid},

  abstractNote = {We present a nonlocal kinetic-energy functional which includes an anisotropic average of the density through a symmetrization procedure. This functional allows a better description of the nonlocal effects of the electron system. The main consequence of the symmetrization is the appearance of a clear shell structure in the atomic density profiles, obtained after the minimization of the total energy. Although previous results with some of the nonlocal kinetic functionals have given incipient structures for heavy atoms, only our functional shows a clear shell structure for most of the atoms. The atomic total energies have a good agreement with the exact calculations. Discussion of the chemical potential and the first ionization potential in atoms is included. The functional is also extended to spin-polarized systems. {copyright} {ital 1996 The American Physical Society.}},

  doi          = {10.1103/PhysRevA.54.1897},

  url          = {https://www.osti.gov/biblio/383126},
  journal      = {Physical Review A},
number       = 3,

  volume       = 54,

  place        = {United States},

  year         = {Sun Sep 01 00:00:00 EDT 1996},

  month        = {Sun Sep 01 00:00:00 EDT 1996}

}

Copy to clipboard

Journal Article:

https://doi.org/10.1103/PhysRevA.54.1897

Other availability

Find in Google Scholar

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Similar records in OSTI.GOV collections:

Nonlocal kinetic-energy-density functionals

Journal Article Garcia-Gonzalez, P; Alvarellos, J; Chacon, E - Physical Review, B: Condensed Matter

In this paper we present nonlocal kinetic-energy functionals {ital T}[{ital n}] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. In contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function. The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, andmore »« less
https://doi.org/10.1103/PhysRevB.53.9509
Kinetic-energy density functionals with nonlocal terms with the structure of the Thomas-Fermi functional

Journal Article Garcia-Aldea, David; Alvarellos, J - Physical Review. A

We study two families of approximate nonlocal kinetic-energy functionals that include a full von Weizsaecker functional, and that have nonlocal terms with the mathematical structure of the Thomas-Fermi functional. The functionals recover the exact kinetic energy and the linear response function of a homogeneous electron system. The first family is a generalization of a successful previous nonlocal functional. The second family is proposed in the paper, and is designed to obtain functionals suitable for use in both localized and extended systems. Furthermore, this family has been designed to be evaluated by a single integration in momentum space when a constantmore »« less
https://doi.org/10.1103/PHYSREVA.76.052504
Approach to kinetic energy density functionals: Nonlocal terms with the structure of the von Weizsaecker functional

Journal Article Garcia-Aldea, David; Alvarellos, J - Physical Review. A

We propose a kinetic energy density functional scheme with nonlocal terms based on the von Weizsaecker functional, instead of the more traditional approach where the nonlocal terms have the structure of the Thomas-Fermi functional. The proposed functionals recover the exact kinetic energy and reproduce the linear response function of homogeneous electron systems. In order to assess their quality, we have tested the total kinetic energies as well as the kinetic energy density for atoms. The results show that these nonlocal functionals give as good results as the most sophisticated functionals in the literature. The proposed scheme for constructing the functionalsmore »« less
https://doi.org/10.1103/PHYSREVA.77.022502
First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

Journal Article Zunger, A; Cohen, M - Phys. Rev., B: Solid State; (United States)

We present a method for obtaining first-principles nonlocal atomic pseudopotentials in the density-functional formalism by direct inversion of the pseudopotential eigenvalue problem, where the pseudo-wave-functions are represented as a unitary rotation of the exact all-electron wave functions. The usual pseudopotential nonuniqueness of the orbitals is fixed by imposing the physically appealing constraints of maximum similarity to the all-electron wave functions and minimum radial kinetic energy. These potentials are shown to yield very accurate energy eigenvalues, total energy differences, and wave-function moments over a wide range of excited atomic configurations. We have calculated the potentials for 68 transition and nontransition elementsmore »« less
https://doi.org/10.1103/PhysRevB.18.5449
Hohenberg-Kohn density-functional theory as an implicit Poisson equation for density changes from summed fragment densities

Journal Article DePristo, A - Physical Review A

An implicit Poisson equation is derived for the change in density {Delta}{ital n}({bold r}) from summed atomic or atomiclike densities within the Hohenberg-Kohn formulation of density-functional theory. Iterative and perturbation solutions are detailed. The first-order perturbation and first iterative solutions are equivalent, yielding {Delta}{ital n}({bold r})=(4{pi}){sup {minus}1}{nabla}{sup 2}[({delta}{ital G}/{delta}{ital n}){sub system}{minus}({delta}{ital G}/{delta}{ital n}){sub atoms}], where the kinetic-exchange-correlation potential of the full system and the summed isolated atoms are ({delta}{ital G}/{delta}{ital n}){sub system} and ({delta}{ital G}/{delta}{ital n}){sub atoms}, respectively. {ital G} is the integrand of the kinetic-exchange-correlation energy. The second-order perturbation solution leads to a Fredholm equation relating (1) the secondmore »« less
https://doi.org/10.1103/PhysRevA.54.3863

Similar Records