[DFTB-Plus-User] Heat capacity

[Bálint Aradi]

Dear Alessandro,

I guess the authors refer to the possibility calculating heat capacity
via phonopy. Current phonopy has a DFTB+ interface, so in theory it
should work.

Best regards,

Bálint


On 20.01.21 16:55, Alessandro LANDI wrote:
> Dear DFTB+ users,
> 
> I am interested in using DFTB+ to evaluate the heat capacity of a solid.
> I have found some articles (e.g. doi:10.3390/pharmaceutics12050415)
> saying it is possible, but I have found nothing on the manuals or on the
> recipes.
> 
> Can you please tell me whether it is possible or not and where I should
> look for an example?
> 
> Thank you for any help you can give me.
> 
> Best regards,
> Alessandro
> 
> -- 
> Alessandro Landi, Assegnista di Ricerca
> Dipartimento di Chimica e Biologia "Adolfo Zambelli"
> Università degli Studi di Salerno
> Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
> Phone number 089969390
> 
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> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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