[CP2K-user] [CP2K:13015] Tree monte carlo (TMC) algorithm

[pankaj singh pokhriya]

Thankyou so much for your time sir.

On Wed 25 Mar, 2020, 1:48 PM Thomas Kühne, <tku... at gmail.com> wrote:

> Dear Pankaj,
>
> there is no a priori way to compute the optimal values of SIZE & PROB.
> The most efficient values are the ones that maximizes the product of
> diffusion times the acceptance probability (the latter is an observable,
> not PROB, which is the probability this particular move is selected).
> Since these are highly dependent on your system, the kind of moves
> and the interplay between them, a general rule has been that decent
> sampling speed is obtained for an acceptance probability of ~50%. In
> my experience, however, this is rarely optimal and for the current
> situation without local potential energy updates, an acceptance ~25%
> is often more efficient.
> With CHARGE the total charge of your system is specified, which
> is compensated by a uniform background. As such, this can be
> directly „calculated“ ;)
>
> Cheers,
> Thomas
>
> Hello everyone,
>
> I am trying to calculate dipole moment of As2Se3 using TMC.
> I want to know if there is a way to calculate the values of SIZE & PROB
> keywords of subsection MOVE_TYPE of section TMC and keyword CHARGE of
> subsection CHARGE?
>
> Thank you for your time
>
> Best Regards,
> Pankaj Singh Pokhriya
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> tdku... at mail.upb.de
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