The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the steady current and density at the impurity, and it requires the knowledge of the exchange-correlation (xc) bias and on-site potential (gate). In this work we construct an approximation for both quantities which is accurate in a wide range of temperatures, gates, and biases, thus providing a simple and unifying framework to calculate the differential conductance at negligible computational cost in different regimes. Our results mark a substantial advance for DFT and may inform the construction of functionals applicable to other correlated systems.

Kurth, S., Stefanucci, G. (2016). Nonequilibrium Anderson model made simple with density functional theory. PHYSICAL REVIEW. B, 94(24) [10.1103/PhysRevB.94.241103].

Nonequilibrium Anderson model made simple with density functional theory

STEFANUCCI, GIANLUCA
2016-01-01

Abstract

The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the steady current and density at the impurity, and it requires the knowledge of the exchange-correlation (xc) bias and on-site potential (gate). In this work we construct an approximation for both quantities which is accurate in a wide range of temperatures, gates, and biases, thus providing a simple and unifying framework to calculate the differential conductance at negligible computational cost in different regimes. Our results mark a substantial advance for DFT and may inform the construction of functionals applicable to other correlated systems.
2016
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Electronic, Optical and Magnetic Materials; Condensed Matter Physics
http://harvest.aps.org/bagit/articles/10.1103/PhysRevB.94.241103/apsxml
Kurth, S., Stefanucci, G. (2016). Nonequilibrium Anderson model made simple with density functional theory. PHYSICAL REVIEW. B, 94(24) [10.1103/PhysRevB.94.241103].
Kurth, S; Stefanucci, G
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/174027
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