Evaluation of dynamical properties of open quantum systems using the driven Liouville-von Neumann approach: methodological considerations

Inbal Oz, Oded Hod, Abraham Nitzan*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a model system we consider a non-interacting resonant level uniformly coupled to a single Fermionic bath. We demonstrate how a finite system can mimic the depopulation dynamics of the dot into an infinite band bath of continuous and uniform density of states. We further show how the effects of spurious energy resolved currents, appearing due to the approximate nature of the equilibrium state obtained in DLvN calculations, can be avoided. Several ways to approach the wide band limit, which is often adopted in analytical treatments, using a finite numerical model system are discussed including brute-force increase of the lead model bandwidth as well as efficient cancellation or direct subtraction of finite-bandwidth effect. These methodological considerations may be relevant also for other numerical schemes that aim to study non-equilibrium thermodynamics via simulations of open quantum systems.

Original languageEnglish
Pages (from-to)2083-2096
Number of pages14
JournalMolecular Physics
Volume117
Issue number15-16
DOIs
StatePublished - 18 Aug 2019

Funding

FundersFunder number
DFG THTH 820/11-1
Naomi Foundation
Tel-Aviv University
U.S. National Science FoundationCHE1665291
National Science Foundation1665291
University of Pennsylvania
German-Israeli Foundation for Scientific Research and Development
United States-Israel Binational Science Foundation2014113
Israel Academy of Sciences and Humanities
Israel Science Foundation1740/13
Center for Nanoscience and Nanotechnology, Tel Aviv University

    Keywords

    • Molecular junctions
    • driven Liouville-von Neumann approach
    • molecular machines
    • open quantum systems
    • quantum thermodynamics

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