[DFTB-Plus-User] R: transport calculations with Vdw

[Alessandro Pecchia]

Dear Hafid,

 

On issue we need to address is connected to the size of the contact so that dispersion interaction converge correctly. Transport as such will not be affected by empirical dispersion forces because they do not enter the electronic Hamiltonian. One option is to relax the system as a standard dftb calculation including vdw forces and then compute transport on this frozen geometry. 

 

Alex

 

Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Hafid KHALFOUN
Inviato: martedì 14 giugno 2022 22:02
A: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Oggetto: Re: [DFTB-Plus-User] transport calculations with Vdw interactions

 

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
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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