[CP2K-user] [CP2K:11654] Re: Range Separated hybrid XC

[Zdenek Futera]

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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