[DFTB-Plus-User] Heat capacity

[Alessandro LANDI]

Dear Bálint,
thank you for your explanation.

Best regards,
Alessandro

Il giorno mer 27 gen 2021 alle ore 20:54 Bálint Aradi <aradi at uni-bremen.de>
ha scritto:

> 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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> >
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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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-- 
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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