[CP2K:15] DCACP potentials

Juerg Hutter hut... at pci.uzh.ch
Sun Apr 29 16:01:02 UTC 2007

Hi Axel

the situation with the DCACP potentials is even more
difficult. The Quickstep code assumes that the sparsity
in the Kohn-Sham matrix and the basis set overlap matrix are
identical. This is a good assumption as long as you
don't have truly non-local potentials, e.g. Hartree-Fock
exchange or the DCACP potentials.
It's clear that this assumption has to be considered
a bug and we will have to remove this assumption.
However, this is not easy and some really basic
routines will have to be changed.

Currently, you can only use these potentials for small
isolated systems (like in QM/MM) where there is no
sparsity in the overlap matrix.

To get a truly general and efficient code for the DCACPs
one has to come up with a new clever idea.

best regards


Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

On Sat, 28 Apr 2007, akohlmey wrote:

> hi all,
> we (the CMM) are current investigating currently different ways to
> improve
> the representation of dispersion forces in DFT and as one option we're
> trying the density adapted goedecker potential stuff that anatole has
> done
> while in lausanne.
> i've translated the 'library' into CP2k format and uploaded the
> resulting file
> into this google group in the hope that somebody else might find it
> useful
> (or at least will save the effort of translating it while trying it
> out).
> cheers,
>   axel.
> >

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