[Pw_forum] Using martyna-tuckerman with VdW functionals

[xiaochuan Ge]

Thank you Paolo for your immediate response. I understand that
Martyna-Tuckerman
acts on the Hartree potential by cutting off its tail in the real space, so
the interaction between images from different cells can be entirely
screened as long as the supercell is more than twice as large as the size
of the molecule. However, in the case of a non-local functional, the
interaction between images still exists even with MT via the non-local
exchange-correlation, hence MT is not describing a system equivalent to
isolated molecules as it is in the case of local functionals.  Am I
understanding correctly? Thanks.

===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================


On 1 April 2014 12:53, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:

> Martyna-Tuckerman acts on the electrostatic (Hartree) potential only.
> I don't think there is any danger in using it together with vdW-DF
> functionals, as long as you use it for a non-periodic system
>
> Paolo
>
> On Tue, 2014-04-01 at 11:23 -0400, xiaochuan Ge wrote:
> > Dear all,
> >
> >
> > I have no experience of using assumu_isolate=martyna-tuckerman in the
> > scf calculation, but I am afraid that MT is not straightforward with a
> > non-local functional. Being not confident to use it blindly, I would
> > like to ask if anyone can give some comments, may I use MT with VdW as
> > in the case of LDA?
> >
> >
> > I appreciate your help very much.
> >
> > ===================
> > Dr. Xiaochuan Ge (Giovanni)
> > Center for Functional Nanomaterials
> > Brookhaven national laboratory
> > ===================
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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