Kinetic-energy density functional: Atoms and shell structure

Journal Article · Sun Sep 01 00:00:00 EDT 1996 · Physical Review A

DOI:https://doi.org/10.1103/PhysRevA.54.1897· OSTI ID:383126

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

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

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.}

• OSTI ID: 383126
• Journal Information: Physical Review A, Vol. 54, Issue 3; Other Information: PBD: Sep 1996
• Country of Publication: United States
• Language: English

Related Subjects

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