[DFTB-Plus-User] transport calculations with Vdw interactions

[Benjamin Hourahine]

Hello Hafid,

a partial implementation of some of the dispersion models is planned.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Hafid KHALFOUN <h.khalfoun at univ-chlef.dz>
Sent: 14 June 2022 21:01
To: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] transport calculations with Vdw interactions

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Dear Balint,

Do you plan to implement it for the next versions ?

Hafid

Le mar. 14 juin 2022 à 13:43, Bálint Aradi <aradi at uni-bremen.de<mailto:aradi at uni-bremen.de>> a écrit :
Dear Hafid,

currently dispersion is not allowed with transport calculations.

Best regards,

Bálint


On 06.06.22 19:57, khalfoun hafid via DFTB-Plus-User wrote:
> Dear Users,
> Can you tell me if Van Der Waals interactions are implemented within the
> transport calculations ( in  precompiled binary , in anaconda version
> or  through the more general version from source )?
>
> Thanks,
>
> Hafid
>
>
>
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--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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