[CP2K-user] Range Separated hybrid XC

Simone Piccinin piccini... at gmail.com
Thu May 2 15:35:11 UTC 2019

Dear All,

I’m interested in performing a calculation with range separated hybrid 
functionals, where the 1/r operator is written in the general form 1/r = 
{1-[a+b*erf(mu*r)]}/r + [a+b*erf(mu*r)]/r. 
I had a look at the description of the keywords and I think one can do this 
with the following setting: 


One can recover the HSE functional with a=-b=0.25 and u=0.11, and indeed I 
could reproduce the HSE total energy of the example 
regtest-hybrid-3/CH3-hybrid-HSE06-lsd.inp replacing POTENTIAL_TYPE 
SHORTRANGE with MIX_CL and using the above input parameters. 

I’m not sure, however, how to modify this section of the HSE potential for 
the generic case:

        SCALE_X -0.25
        SCALE_X0 1.0
        SCALE_X 0.0
        SCALE_C 1.0
      &END PBE

How do I express SCALE_X, SCALE_X0 in &XWPBE and SCALE_X in &PBE in terms 
of a and b?

Simone Piccinin
CNR-IOM, Trieste

On Wednesday, November 21, 2018 at 1:03:09 PM UTC+1, Andres Ortega wrote:
> Dear CP2K users, 
> I was wondering if you could help me with a doubt? I am curious about 
> something to try on CP2K
> Is it possible to use an RSH exchange-correlation functional in cp2k?
> It will be equivalent to use an HSE06 functional with the difference now I 
> can use also LR for PBE?
> Will it follow for example the same shape as the ones introduced in NWChem?
> Thank you for your time 
> Andres O.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190502/4fe7990a/attachment.htm>

More information about the CP2K-user mailing list