Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods" by Opodi et al
Mesoscale and Nanoscale Physics
2024-02-12 v1 Chemical Physics
Computational Physics
Abstract
The present Comment demonstrates important flaws of the paper Phys. Chem. Chem. Phys. 2022, 24, 11958 by Opodi~\emph{et al.} Their crown result (``applicability map'') aims at indicating parameter ranges wherein two approximate methods (called method 2 and 3) apply. My calculations reveal that the applicability map is a factual error. Deviations of from the exact current do not exceed 3\% for model parameters where Opodi~\emph{et al.} claimed that method 2 is inapplicable. As for method 3, the parameter range of the applicability map is beyond its scope, as stated in papers cited by Opodi~\emph{et al.}~themselves.
Cite
@article{arxiv.2302.08832,
title = {Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods" by Opodi et al},
author = {Ioan Baldea},
journal= {arXiv preprint arXiv:2302.08832},
year = {2024}
}