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Issue 15, 2013
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Exact time-dependent density functional theory for impurity models

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Abstract

We employ the density matrix renormalization group to construct the exact time-dependent exchange–correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange–correlation potential which is built up instantly after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.

Graphical abstract: Exact time-dependent density functional theory for impurity models

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Article information


Submitted
21 Dec 2012
Accepted
27 Feb 2013
First published
27 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5477-5481
Article type
Communication

Exact time-dependent density functional theory for impurity models

P. Schmitteckert, M. Dzierzawa and P. Schwab, Phys. Chem. Chem. Phys., 2013, 15, 5477
DOI: 10.1039/C3CP44639E

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