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

[Alessandro Pecchia]

Hello,

 

D3 and D4 are also not available in transport. 

I think 3ob is also built with 3rd order corrections and for the way transport is coupled to Poisson in the current dftb+ code this is also not possible.

 

I will discuss about solutions that can be made available from the next release.

Alex

 

 

 

Da: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di khalfoun hafid via DFTB-Plus-User
Inviato: mercoledì 22 giugno 2022 14:56
A: User list for DFTB+ related questions <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: khalfoun hafid <h_khalfoun at yahoo.com>
Oggetto: Re: [DFTB-Plus-User] R: transport calculations with Vdw

 

Dear Alex , 

What about including dft D3 correction  ?

can 3ob or ob2 date basis be used instead of  corresponding dft D3 corrections ?

 

Hafid 

 

Le mercredi 22 juin 2022, 10:32:24 UTC, Alessandro Pecchia <alessandro.pecchia at cnr.it <mailto:alessandro.pecchia at cnr.it> > a écrit : 

 

 

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 <mailto: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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