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Issue 32, 2011
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Broadening of the derivative discontinuity in density functional theory

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Abstract

We clarify an important aspect of density functional theories, the broadening of the derivative discontinuity (DD) in a quantum system, with fluctuating particle number. Our focus is on a correlated model system, the single level quantum dot in the regime of the Coulomb blockade. We find that the DD-broadening is controlled by the small parameter Γ/U, where Γ is the level broadening due to contacting and U is a measure of the charging energy. Our analysis suggests that Kondoesque fluctuations have a tendency to increase the DD-broadening in our model by a factor of two.

Graphical abstract: Broadening of the derivative discontinuity in density functional theory

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Publication details

The article was received on 19 Apr 2011, accepted on 15 Jul 2011 and first published on 27 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP21247H
Phys. Chem. Chem. Phys., 2011,13, 14417-14420

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    Broadening of the derivative discontinuity in density functional theory

    F. Evers and P. Schmitteckert, Phys. Chem. Chem. Phys., 2011, 13, 14417
    DOI: 10.1039/C1CP21247H

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