[CP2K-user] [CP2K:11654] Re: Range Separated hybrid XC
Zdenek Futera
fute... at gmail.com
Thu May 2 15:45:45 UTC 2019
Dear Simone,
To get the general 1/r = (a+b erf(mu*r))/r + (1 - (a+b erf(mu*r)))/r operator splitting you need to specify
&XC_FUNCTIONAL no_shortcut
&PBE
PARAMETRIZATION orig
SCALE_C 1.0
SCALE_X 1-a-b
&END PBE
&XWPBE
OMEGA mu
SCALE_X b
SCALE_X0 0.0
&END XWPBE
&END XC_FUNCTIONAL
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE mix_cl
OMEGA mu
SCALE_COULOMB a
SCALE_LONGRANGE b
&END INTERACTION_POTENTIAL
&END HF
Regards,
Zdenek
From: <cp... at googlegroups.com> on behalf of Simone Piccinin <piccini... at gmail.com>
Reply-To: <cp... at googlegroups.com>
Date: Thursday, 2 May 2019 at 16:35
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11654] Re: Range Separated hybrid XC
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:
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL
SCALE_COULOMB a
SCALE_LONGRANGE b
&END
FRACTION 1.0
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:
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
&END
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
How do I express SCALE_X, SCALE_X0 in &XWPBE and SCALE_X in &PBE in terms of a and b?
Thanks!
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.
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