Subsystem functionals and the missing ingredient of confinement physics in density functionals

Feng Hao, Rickard Armiento, and Ann E. Mattsson
Phys. Rev. B 82, 115103 – Published 3 September 2010

Abstract

The subsystem functional scheme is a promising approach recently proposed for constructing exchange-correlation density functionals. In this scheme, the physics in each part of real materials is described by mapping to a characteristic model system. The “confinement physics,” an essential physical ingredient that has been left out in present functionals, is studied by employing the harmonic-oscillator (HO) gas model. By performing the potentialdensity and the densityexchange energy per particle mappings based on two model systems characterizing the physics in the interior (uniform electron-gas model) and surface regions (Airy gas model) of materials for the HO gases, we show that the confinement physics emerges when only the lowest subband of the HO gas is occupied by electrons. We examine the approximations of the exchange energy by several state-of-the-art functionals for the HO gas, and none of them produces adequate accuracy in the confinement dominated cases. A generic functional that incorporates the description of the confinement physics is needed.

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  • Received 19 April 2010

DOI:https://doi.org/10.1103/PhysRevB.82.115103

©2010 American Physical Society

Authors & Affiliations

Feng Hao1,*, Rickard Armiento2,†, and Ann E. Mattsson1,‡

  • 1Multiscale Dynamic Materials Modeling, MS 1322, Sandia National Laboratories, Albuquerque, New Mexico 87185-1322, USA
  • 2Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

  • *fhao@sandia.gov
  • armiento@mit.edu
  • aematts@sandia.gov

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Vol. 82, Iss. 11 — 15 September 2010

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