Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems

Tamar Zelovich, Thorsten Hansen, Zhen Fei Liu, Jeffrey B. Neaton, Leeor Kronik, Oded Hod

Research output: Contribution to journalArticlepeer-review

Abstract

A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927-2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same lead model. The performance of the method is demonstrated via tight-binding and extended Hückel calculations of simple junction models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of "black-box" algorithms to simulate electron dynamics in open quantum systems out of equilibrium.

Original languageEnglish
Article number092331
JournalJournal of Chemical Physics
Volume146
Issue number9
DOIs
StatePublished - 7 Mar 2017

Funding

FundersFunder number
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Division of Materials Sciences and EngineeringDE-AC02-05CH11231
Lundbeckfonden
Israel Science Foundation1740/13
Tel Aviv University

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