use of CAM-B3lyp via Libxc

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zww4855
Posts: 2
Joined: Sun Jun 09, 2019 4:07 pm

use of CAM-B3lyp via Libxc

Post by zww4855 » Sun Jun 09, 2019 4:15 pm

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

gonze
Posts: 373
Joined: Fri Aug 14, 2009 8:29 pm

Re: use of CAM-B3lyp via Libxc

Post by gonze » Mon Jun 17, 2019 12:15 pm

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

zww4855
Posts: 2
Joined: Sun Jun 09, 2019 4:07 pm

Re: use of CAM-B3lyp via Libxc

Post by zww4855 » Tue Jun 18, 2019 3:58 pm

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

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