Reply to Comment on "Critical analysis of a variational method used to describe molecular electron transport"

TL;DR

This paper clarifies that the failure of the Delaney-Greer variational method for molecular electron transport is not due to the constraints they claimed, and addresses misconceptions about complex orbitals and symmetry.

Contribution

The authors refute DG's claims by demonstrating that their identified failure is unrelated to broken time-reversal symmetry or real orbitals, clarifying the underlying reasons.

Findings

DG's variational ansatz fails for transport, unrelated to symmetry constraints

Complex orbitals are a special case of the general failure

The critique clarifies misconceptions about the method's limitations

Abstract

We show that the failure of the Delaney-Greer (DG) variational ansatz for transport demonstrated by us in Phys.\ Rev.\ B {\bf 80}, 165301 (2009) (I) is not related to an unsuitable constraint that prevents a broken time-reversal symmetry or to real orbitals, as DG incorrectly claim. The complex orbitals suggested by them as a way-out solution merely represent a particular case of the general case considered by us in I, which do not in the least affect our conclusion.