[CP2K:206] Re: HSE functional

Nichols A. Romero naro... at gmail.com
Tue Jul 31 23:18:57 CEST 2007


Manuel,

Which version of the libint library are you using? Had some trouble
compiling 1.1.3

Thanks,

On 7/30/07, mguidon <manuel... at gmail.com> wrote:
>
>
> Hi.
>
> The HSE functional is a hybrid functional. It consists of screened
> exact Hartree-Fock exchange and two GGA-functionals (PBE and hole-
> averaged screened PBE functional). The keywords are (see /tests/QS/
> regtest-hybrid/NE-hybrid-HSE06-lda.inp):
>
> &XC_FUNCTIONAL
> &XWPBE
>     SCALE_X -0.25
>     SCALE_X0 1.0
>     OMEGA 0.11
>   &END
>   &PBE
>      SCALE_X 0.0
>      SCALE_C 1.0
>   &END PBE
> &END XC_FUNCTIONAL
> &HF
>    EPS_SCHWARZ 1.0E-10
>    MAX_MEMORY  10
>    FRACTION 0.25
>    SCREENING_TYPE SHORTRANGE
>    OMEGA 0.11
> &END
>
> As in the case of B3LYP the functional is quite expensive since exact
> exchange has to be calculated. However, the keyword OMEGA decreases
> the cost for the Hartree-Fock part because it results in a better
> screening. To get accurate results it is recommended to use OMEGA
> values within the range of 0.1 and 0.2. (Higher value means better
> screening means faster execution). In the current version, analytical
> derivatives up to second order are implemented which means that forces/
> stresses are available.
> As with all calculations including Hartree-Fock exchange you need an
> up-to-date g95 compiler together with the libint-library in order to
> run cp2k.
>
> Cheers
>
> Manuel Guidon
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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