* 丁一凡 <yfding0...@foxmail.com> [2018-09-08 16:35:01 +0800]:
> I browsed almost all of the mailing lists, but I didn't find this topic, I
> would like to inquire about the structure of the optimization of the global
> minimum.
>
>
> It is difficult to find the global minimum in the high dimensional potential
> energy surface. It requires us to traverse the potential energy surface,
> eliminate many local minimums, and finally find the global minimum. Some
> algorithms for searching for global minimization include genetic evolution
> algorithm, random searching, simulated annealing and so on.
>
>
> My question is whether Wien2k can achieve global minimization, and if so,
> how do I need to do that? Any comment(s) would be highly appreciated.
Few codes, either in solid state calculations or in molecular structure,
try to find the global minimum. That is a quite special task and it has
its own community. If you describe your intentions with some detail
there is easier to address you in the right direction: ¿do you want to
get a contact in the field? ¿Find a code? ¿Learn on the subject?
Remember that the optimal geometry depends heavily on the thermodynamic
conditions. Finding phase transitions is a highly relevant topic on the
wien2k community.
Cheers,
Víctor Luaña
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! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
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