[Pw_forum] Can QE do XANES calculations using hybrid functionals

Feng Tian tianfeng at umich.edu
Tue Oct 23 02:59:12 CEST 2012


Dear All,
                I am interested in using XSpectra in QE to do some hybrid
functional XANES calculations. Some hybrid functionals such as B3LYP, HSE,
and PBE0 have been implemented in QE and I am wondering if these
functionals can be used to do XANES calculations? Thanks.



Felix
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121022/3dbc9ddd/attachment.html>


More information about the users mailing list