[CP2K:500] optical properties

[Juerg Hutter]

Hi Toon

you can calculate density of states with CP2K. If you also want
the conduction band you have to request addition states in the input.

Can you specify the extensions to standard DFT you are thinking
about?

best regards

Juerg

----------------------------------------------------------
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
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On Wed, 2 Jan 2008, Toon Verstraelen wrote:

>
> Hi All,
>
> I have a short question on the capabilities of CP2K. Can CP2K produce an electronic
> density of states? If so, does CP2K implement extensions to the standard DFT formalism to
> compute more accurate density of states?
>
> Best Regards,
>
> Toon
>
> >
>