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

Thomas Kühne tku... at gmail.com
Wed Mar 25 08:17:04 UTC 2020

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“ ;)


> 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
tdku... at mail.upb.de

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