IPA (RPA) dielectric function with contributions from individual spins

Various technical topics such as parallelism and efficiency, netCDF problems, the Yambo code structure itself, are posted here.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan, Nicola Spallanzani

Post Reply
lz dong
Posts: 9
Joined: Mon Jun 12, 2023 7:26 am

IPA (RPA) dielectric function with contributions from individual spins

Post by lz dong » Wed Feb 28, 2024 5:16 am

Dear all,
Considering the spin-polarization system, I have a question that how to obtain the imaginary part of the IPA (RPA) dielectric function with contributions from individual spins? Can yambo calculate the absorption spectrum of DFT+U at the IPA or RPA level? The yambo version is 5.2.

Thanks so much for any kind suggestions~
lz Dong
PhD student
Beijing Institute of Technology,China

User avatar
Daniele Varsano
Posts: 3979
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: IPA (RPA) dielectric function with contributions from individual spins

Post by Daniele Varsano » Wed Feb 28, 2024 9:16 am

Dear lz Dong,

unfortunately, it is not possible to have spectra from individual spin easily and some hacking in the code would be needed.
About the spectra (IP and RPA) at DFT+U level, it is possible: for better accuracy you should use the covariant algorithm to evaluate dipoles otherwise the non-local
commutator for the dipoles coming from the U will be neglected. This is activated setting in input the variable:

Code: Select all

DipApproach="Covariant" 
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/

Post Reply