[Pw_forum] Can QE do XANES calculations using hybrid functionals

Feng Tian tianfeng at umich.edu
Tue Oct 23 03:34:10 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/b99f6709/attachment.html>

More information about the users mailing list