ABINIT Discussion Forums

Dear Abinit users

I would like to know which approximation (LDA or GGA) and what type of pseudopotentials (Norm conserving Troullier Martin type or Projector Augmented Wave) better for describing interactions which are non-covalent in nature.

Hope to hear a positive reply,

Thanks in advance
Seba

Dear Seba,

Most of the methods for including dispersion in DFT rely on GGA type functionals (vdW-WF, vdW-DF or DFT-D), and the pseudos should be consistent with this. However,
there are some proposals for including dispersion directly in the pseudos, i.e. DCACP, which must be generated accordingly. Currently these methods are not included in ABINIT.

Cheers,

Camilo.