Can Abinit perform electron transport calculations  [SOLVED]

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

Moderator: rangel

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Seba Darshan
Posts: 63
Joined: Mon Feb 17, 2014 5:19 am

Can Abinit perform electron transport calculations

Post by Seba Darshan » Tue Nov 10, 2015 11:28 am

Dear Abinit Users

Does anyone know whether Abinit can be used to perform electron transport calculations or is it possible to interface Abinit with any of the softwares that can perform quantum transport calculations.

Please help me in this regard, if you know any information about this.

Thanks in Advance
Seba

rangel
Posts: 45
Joined: Tue Aug 18, 2009 9:50 pm

Re: Can Abinit perform electron transport calculations  [SOLVED]

Post by rangel » Tue Dec 01, 2015 6:08 pm

For transport in bulk systems you can use the package "conducti" this is within ABINIT.
This uses the cubo formalism.

For transport using the Landauer formalism you can use the WanT interface with ABINIT. (http://www.wannier-transport.org)
The interface is inside WanT, see the examples.

You can also use Wannier90 to do transport as a post-processing,
compile ABINIT with Wannier90, you can follow the tutorial inside ABINIT, and just use the resulting files with Wannier90 in stand-alone mode to do the transport part.
Tonatiuh Rangel

Seba Darshan
Posts: 63
Joined: Mon Feb 17, 2014 5:19 am

Re: Can Abinit perform electron transport calculations

Post by Seba Darshan » Thu Dec 10, 2015 1:22 pm

rangel wrote:For transport in bulk systems you can use the package "conducti" this is within ABINIT.
This uses the cubo formalism.

For transport using the Landauer formalism you can use the WanT interface with ABINIT. (http://www.wannier-transport.org)
The interface is inside WanT, see the examples.

You can also use Wannier90 to do transport as a post-processing,
compile ABINIT with Wannier90, you can follow the tutorial inside ABINIT, and just use the resulting files with Wannier90 in stand-alone mode to do the transport part.


Dear Sir

Thank you for the reply.
Can Wannier90 be used for quantum conductance calculations of graphene (2-Dimensional system)? I have read somewhere that Wannier90 is not appropriate for 2D materials. Can you please guide me in this regard.

Best Regards
Seba

rangel
Posts: 45
Joined: Tue Aug 18, 2009 9:50 pm

Re: Can Abinit perform electron transport calculations

Post by rangel » Fri Dec 25, 2015 12:40 am

To my knowledge, Wannier90 deals with any boundary condition for transport calculations,
I think its better to ask for details in the Wannier90 forum.

Best wishes,
Tonatiuh
Tonatiuh Rangel

saikrishna
Posts: 15
Joined: Fri Jun 21, 2019 12:11 pm

Re: Can Abinit perform electron transport calculations

Post by saikrishna » Thu Mar 12, 2020 8:54 am

Dear Abinit users,
I want to perform electron transport properties using Boltztrap2 code. I would like to know if the package is available in the net along with the interface with abinit.

Thanks in advance,
Sai krishna

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