[Octopus-users] Octopus-users Digest, Vol 77, Issue 5

[Miguel Marques]

Dear Piin-Ruey

Time-propagation does not change the occupations. In Casida, I guess 
there are no occupations _at all_. So you will probably get wrong 
results if you try. It is quite trivial to include them though, so if 
someone has some time available, this would be a very simple project ;))

cheers,
m.

On 01/25/2011 05:07 AM, Pan Piin-Ruey wrote:
> Dear Miguel,
>
> I think the link is:
> http://www.google.com/books?hl=zh-TW&lr=&id=jRlWdiwViUYC&oi=fnd&pg=PA155&dq=%27ME+Casida+Time-dependent+density+functional+response+theory+for+molecules%22&ots=YjxXOy4vNr&sig=NjbFmDm_S_BORMWaGq59o-Ho4Po#v=onepage&q&f=false 
> <http://www.google.com/books?hl=zh-TW&lr=&id=jRlWdiwViUYC&oi=fnd&pg=PA155&dq=%27ME+Casida+Time-dependent+density+functional+response+theory+for+molecules%22&ots=YjxXOy4vNr&sig=NjbFmDm_S_BORMWaGq59o-Ho4Po#v=onepage&q&f=false>
>
> I have another question: Does the Casida Linear Response implemented 
> in octopus, like time-propagation, consider the temperature only in 
> ground state calculation and don't change the occupation during the 
> TDDFT process?
>
> Thank you for your reply
>
> Sincerely yours
>
> Piin-Ruey Pan
>
> Department of physics
>
> National Taiwan University
>
>
-- 
Dr. Miguel A. L. Marques
marques at tddft.org
http://www.tddft.org/bmg

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