Nonlocal kinetic-energy-density functionals

Journal Article · Mon Apr 01 00:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.9509· OSTI ID:280222

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

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1. Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, E-28080 Madrid (Spain)

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, and it gives excellent results when applied to atoms and jellium surfaces. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 280222
• Journal Information: Physical Review, B: Condensed Matter, Vol. 53, Issue 15; Other Information: PBD: Apr 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRON GAS
KINETIC ENERGY
ATOMS
SURFACES
FUNCTIONALS
SINGULARITY
NUMERICAL SOLUTION
JELLIUM MODEL
DENSITY FUNCTIONAL METHOD