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Time-dependent density functional tight binding combined with the Liouville-von Neumann equation applied to AC transport in molecular electronics

Oppenländer, Christian (2015) Time-dependent density functional tight binding combined with the Liouville-von Neumann equation applied to AC transport in molecular electronics. PhD, Universität Regensburg.

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Date of publication of this fulltext: 26 Feb 2015 14:51

Abstract (English)

We used a time-resolved transport approach on the basis of the Liouville-van Neumann equation for the reduced density matrix of the device region. It is combined with the efficient time-dependent density functional tight binding in order to make the expensive calculations feasible. As one of the possible applications, we analyzed ac transport through molecular junctions and atomic chains in order ...

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Translation of the abstract (German)

Wir verwenden einen zeitaufgelösten Ansatz für Transport-Rechnungen auf Grundlage der Liouville-van Neumann Gleichung für die reduzierte Dichtematrix der Device-Region. Dieser Ansatz wird kombiniert mit dichtefunktional-basiertem Tight-Binding als effiziente Beschreibung der elektronischen Struktur, um die zeitaufwendigen Rechnungen möglich zu machen. Als eine der möglichen Anwendungen ...

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Item type:Thesis of the University of Regensburg (PhD)
Date:26 February 2015
Referee:Prof. Dr. Thomas Niehaus
Date of exam:23 January 2015
Institutions:Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus
Keywords:Physik, Festkörperphysik, Theoretische Physik, molekulare Elektronik, Dichtefunktionaltheorie, Quantentransport
Dewey Decimal Classification:500 Science > 530 Physics
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:31257
Owner only: item control page

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