Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods" by Opodi et al

TL;DR

This comment critically examines Opodi et al.'s applicability map for molecular junction simulation methods, revealing significant errors and clarifying the valid parameter ranges for the methods.

Contribution

It identifies and corrects flaws in the applicability map presented by Opodi et al., providing more accurate parameter ranges for the methods.

Findings

Deviations of $I_2$ from $I_1$ do not exceed 3% in claimed inapplicable regions.

The applicability map contains factual errors.

Method 3's parameter range exceeds its original scope.

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 $I_2$ from the exact current $I_1$ 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.