Exact time-dependent density functional theory for impurity models

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 {insta...

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Bibliographic Details
Published in:arXiv.org 2012-05
Main Authors: Schmitteckert, Peter, Dzierzawa, Michael, Schwab, Peter
Format: Article
Language:English
Subjects:
Density functional theory
Electric potential
Exchanging
Impurities
Time dependence
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1205.4854