[QE-users] BLYP hybrid functional

Mohamed Ahmed Abd-Elati maa at niles.edu.eg
Sat Nov 14 13:51:15 CET 2020


Dear all
I want to calculate the absorption coefficient for graphene flake using
TD-B3LYP. Is B3LYP equivalent to BLYP in quantum esspresso?, and where can
finding pseudopotentials related to BLYP hybrid functional?
Thanks in advanced
*Mohammed A. Abdelati*
*Assistant Lecturer*
Laser Applications in Metrology Photochemistry and Agriculture (LAMPA)
Department, National Institute of Laser Enhanced Sciences (NILES), Cairo
University, Giza, Egypt.
Mobile   +20 1009752922
Home    +201152605076
E-mail    ma1986ff at yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201114/1db91945/attachment.html>


More information about the users mailing list