New Parameterization Scheme of DFT‑D for Graphitic Materials

A new
parametrization scheme of DFT-D is proposed with the aim
of devising a methodology for the study of graphitic material. The
main feature of the new system is the geometry optimization within
the fitting scheme. The DFT-D parameters are obtained for the benzene
dimer, a good model molecule for graphitic systems. Very accurate
CCSD­(T) results are used as reference data for the benzene dimer,
and the new method is shown to reproduce accurately its binding energies
with small basis sets. After geometry optimization our new scheme
performs better than the other methods. This approach generates proper
geometries and accurate binding energies, even with small basis sets.
We can expect this method to give similarly good results for larger
graphitic systems.