ABINIT Discussion Forums

Hi all,

As I am new to ABINIT, I browsed the forums and found that hybrid functionals (ie PBE0) and the range separated HSE06 were usable in latest release of ABINT via Libxc. I was wondering if other range separated functionals were both accessible via libxc - primarily CAM-B3lyp - and tested. My intent is to perform band structure calculations using CAM-B3lyp. Any help would be appreciated.


thanks,
Zack

Graduate Student, University of Florida
Quantum Theory Project

Dear Zack,
At present (v8.10.2), PBE0, HSE06 (also 03) and B3LYP are available, but not CAM-B3LYP, sorry !
I had a look at the original article, it would be quite easy to implement it.
Perhaps this summer ...
Best wishes,
Xavier

Hi Xavier,

Thanks for the response. I agree the modifications should be straightforward; in fact, I am trying something similar now in Espresso. If I were going to make an attempt at implementing CAM-B3LYP in Ab Init, could you direct me to the relevant files that would need to be modified or to someone who might know this answer?

Thanks,
Zack