Literature DB >> 23474955

Exact time-dependent density functional theory for impurity models.

Peter Schmitteckert1, Michael Dzierzawa, Peter Schwab.   

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.

Year:  2013        PMID: 23474955     DOI: 10.1039/c3cp44639e

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  1 in total

1.  Modified Li chains as atomic switches.

Authors:  Thomas Wunderlich; Berna Akgenc; Ulrich Eckern; Cosima Schuster; Udo Schwingenschlögl
Journal:  Sci Rep       Date:  2013       Impact factor: 4.379

  1 in total

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