Dimensional crossover of the kinetic-energy electronic density functional

P. García-González, J. E. Alvarellos, and E. Chacón
Phys. Rev. A 62, 014501 – Published 15 June 2000
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Abstract

In the density-functional formalism (DFF), the ground state of any electron system is described by a unique universal energy functional of the density. Thus the functional has to describe properly the dimensional crossover (DC), i.e., the functional for a system confined in d1 spatial dimensions must result from the functional for the d-dimensional system when its density profile becomes a δ function along one of the coordinates. As a first step in the study of DC within DFF for electron systems, we present a study of the ability of density kinetic-energy functionals to behave correctly at the DC. We conclude that the weighted density approximation is the best suited to describe the strict DC, but it fails to describe systems with a small, but finite, width along the constrained coordinate. In contrast, the average density approximations, which diverge at the strict DC, are the best functionals to describe these highly inhomogeneous systems close to the DC.

  • Received 9 October 1998

DOI:https://doi.org/10.1103/PhysRevA.62.014501

©2000 American Physical Society

Authors & Affiliations

P. García-González1, J. E. Alvarellos1, and E. Chacón2

  • 1Departamento de Física Fundamental, UNED, Apartado 60141, 28080 Madrid, Spain
  • 2Instituto de Ciencias de Materiales, Consejo Superior de Investigaciones Científicas, Cantoblanco, 28049 Madrid, Spain

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Vol. 62, Iss. 1 — July 2000

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