Pseudopotentials for describing noncovalent interactions

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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Seba Darshan
Posts: 63
Joined: Mon Feb 17, 2014 5:19 am

Pseudopotentials for describing noncovalent interactions

Post by Seba Darshan » Tue Nov 17, 2015 1:19 pm

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

cespejo
Posts: 21
Joined: Fri Feb 26, 2010 8:12 pm

Re: Pseudopotentials for describing noncovalent interactions

Post by cespejo » Fri Aug 19, 2016 6:50 pm

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.

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