Replying "the comment on Interlayer interactions in graphites"

TL;DR

This paper discusses the challenges of accurately modeling van der Waals interactions in graphite, comparing different computational methods and proposing that improved fitting techniques could better incorporate vdW effects.

Contribution

It introduces a fitting approach that, despite weakening vdW interactions, accurately reproduces graphite energetics near equilibrium, suggesting potential for fully including vdW in interlayer potentials.

Findings

Fitted interlayer potentials match experimental energetics near equilibrium

PBE/DFT-D2 results agree well with experiments despite limitations

Potential for improved vdW modeling with better inputs and fitting functions

Abstract

For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are in good agreement with experimental data. Although our fitting technique may weaken (not neglect) the vdW interactions and produce interlayer potentials with weakened vdW, the obtained interlayer potentials reproduce energetics of graphite near the equilibrium interlayer distance very well, as shown in Ref. \cite{Chen}. If having inputs which fully include vdW interactions and having better fitting functions, we believe that interlayer potentials can also fully include vdW interactions in graphite system.