[CP2K:2087] TDDFT Long Range Corrections

Juerg Hutter hut... at pci.uzh.ch
Tue May 19 10:49:35 UTC 2009


the CP2K TDDFT code has been neglected recently. The only
long range correction implemented is through the SAOP
functional. However, usage is non trivial and should be done
with (special) care. Hybrid functionals are currently not
working with the response (and TDDFT) code.



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

On Mon, 18 May 2009, Ali wrote:

> Dear CP2K Users,
> I am hoping someone can comment/correct anything that I am saying
> here:
> I am attempting to see if I can use the TDDFT modules within CP2K to
> calculated some excitation energies of a charge transfer state (CT).
> One of the big troubles with TDDFT and charge transfer states, is that
> it underestimates the excitation energies and often leads to spurious
> low lying CT states being predicted. Several schemes have been
> designed to correct for this so that the long range behavior is
> treated more accurately (for example by including non-local Hartree
> Fock exchange in the asymptotic limit).
> I think the the SIC (self interaction error correction) tries to do
> something similar specifically for ground state but I wasn't sure if
> there were any explicit methods programmed into the TDDFT modules to
> deal with this problem. Based on some preliminary calculations on a
> model compound, I find several spurious CT states in both Gaussian and
> CP2K that shouldn't be there.
> Any help/ideas on this issue will be appreciated.
> Ali
> >

More information about the CP2K-user mailing list