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Subsystem functionals and the missing ingredient of confinement physics in density functionals
Sandia National Laboratories, Albuquerque, NM, USA.
Massachusetts Institute of Technology, Cambridge, MA, USA.
Sandia National Laboratories, Albuquerque, NM, USA.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 11, 115103- p.Article in journal (Refereed) Published
Abstract [en]

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 potential -greater than density and the density -greater than exchange 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.

Place, publisher, year, edition, pages
American Physical Society , 2010. Vol. 82, no 11, 115103- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86286DOI: 10.1103/PhysRevB.82.115103ISI: 000281516300002OAI: diva2:576385
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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