Dear developers,
I know that to correctly compute the single-particle v -> c transition dipoles for extended systems it is necessary to not only use the transition dipole in k-space, but also to add the commutator of the position vector r and the nonlocal part of the pseudo potential V^NL, i.e. i[V^NL, r].
I want to understand how this is handled in practice by yambo and thus I want you to guide me to the corresponding routine in the source code where this is done.
PS: I am using the Quantum Espresso interface to yambo.
Thanks in advance!
Best,
Franz
Dipoles using the non-local part of the pseudo potential
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan, Nicola Spallanzani
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Dipoles using the non-local part of the pseudo potential
Franz Fischer
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
- Daniele Varsano
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Re: Dipoles using the non-local part of the pseudo potential
Dear Franz,
the i[V^NL, r] commutator is taken into account unless the ns.kb_pp (produced by p2y) are renamed/deleted.
The commutator is evaluated in src/dipoles/DIPOLE_transverse.F routine.
Note that dipoles can also be calculated with the covariant approach (see DIPOLE_driver.F) (PRB 69, 085106 (2004)). In this case, the commutator is not needed.
Best,
Daniele
the i[V^NL, r] commutator is taken into account unless the ns.kb_pp (produced by p2y) are renamed/deleted.
The commutator is evaluated in src/dipoles/DIPOLE_transverse.F routine.
Note that dipoles can also be calculated with the covariant approach (see DIPOLE_driver.F) (PRB 69, 085106 (2004)). In this case, the commutator is not needed.
Best,
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/
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- Posts: 45
- Joined: Wed Jul 20, 2022 9:36 am
Re: Dipoles using the non-local part of the pseudo potential
Cheers Daniele,
that helps a lot!
Best,
Franz
that helps a lot!
Best,
Franz
Franz Fischer
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg
PhD student / IMPRS-UFAST fellow
Institute of Physical Chemistry
University of Hamburg