Dear board members,
I am a new Yambo user - please forgive my naive questions:
I try to compute ionization potentials and electron affinities for some molecules and managed to get a quite reasonable QP gap with Yambo. Usually, absolute energies with respect to the vaccuum level are not straightforwardly obtained in periodic calculations. Is there a way to relate the QP energy of the HOMO given by YAMBO to an IP? Possibly the offset needs to be evaluated already at the DFT level (I am using pwscf), e.g. by evaluating the potential far away from the molecule or on the cell boundary. Has anybody experience with this kind of correction?
Any help is highly appreciated!
Best Thomas
Absolute quasiparticle energies for finite systems
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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Absolute quasiparticle energies for finite systems
Prof. Dr. Thomas Niehaus
Institute I - Theoretical Physics
University of Regensburg
D-93040 Regensburg, Germany
--> Phone: +49 (0)941 - 943 - 2043
Web: http://www.physik.uni-regensburg.de/for ... index.html
Institute I - Theoretical Physics
University of Regensburg
D-93040 Regensburg, Germany
--> Phone: +49 (0)941 - 943 - 2043
Web: http://www.physik.uni-regensburg.de/for ... index.html
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Absolute quasiparticle energies for finite systems
Dear Thomas,
I have not experience on evaluation of absolute value of IP and EA,
anyway, if the QP correction has been converged with respect the supercell
volume, I presume that the way you suggest should be correct, as the vacuum level
should be the one coming from the DFT calculation. But again, I have no direct experience
on that, and someone else could answer to your question with more knowledge.
Cheers,
Daniele
I have not experience on evaluation of absolute value of IP and EA,
anyway, if the QP correction has been converged with respect the supercell
volume, I presume that the way you suggest should be correct, as the vacuum level
should be the one coming from the DFT calculation. But again, I have no direct experience
on that, and someone else could answer to your question with more knowledge.
Cheers,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
- claudio
- Posts: 458
- Joined: Tue Mar 31, 2009 11:33 pm
- Location: Marseille
- Contact:
Re: Absolute quasiparticle energies for finite systems
Dear Thomas
I think you should use one of the "assume_isolated" flag in PWSCF in such a way to get an
estimate of the vacuum level to align the eigenvalues. Then you can correct them with GW.
Check the "cluter_example". But I never did it.
Claudio
I think you should use one of the "assume_isolated" flag in PWSCF in such a way to get an
estimate of the vacuum level to align the eigenvalues. Then you can correct them with GW.
Check the "cluter_example". But I never did it.
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
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- Posts: 3
- Joined: Tue Aug 30, 2011 1:19 pm
Re: Absolute quasiparticle energies for finite systems
I will try that. Thanks a lot!
- Best Thomas
- Best Thomas
Prof. Dr. Thomas Niehaus
Institute I - Theoretical Physics
University of Regensburg
D-93040 Regensburg, Germany
--> Phone: +49 (0)941 - 943 - 2043
Web: http://www.physik.uni-regensburg.de/for ... index.html
Institute I - Theoretical Physics
University of Regensburg
D-93040 Regensburg, Germany
--> Phone: +49 (0)941 - 943 - 2043
Web: http://www.physik.uni-regensburg.de/for ... index.html