Reply to “Comment on ‘Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework’”

Abstract

We reply to the Comment by Proetto on our paper [Phys. Rev. A 82, 062508 (2010)] describing correction and extension of our formula. We appreciate the author for correcting a typing mistake in the derivation of our formula, but we also point out that the use of fractional occupation, while being a natural extension for getting the ground-state total energies or excitation energies, is not so straightforward for getting nonadiabatic couplings.