[Pw_forum] About neb and smd

[hqzhou at nju.edu.cn]

Thank you very much, Katalin and Yoseke!

Huiqun Zhou


Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de> 您在来信中写道 ..
> Dear Yosuke,
> 
> first I wish a happy new year to everyone!
> 
> By chance, the paper you mentioned, is it this one?
> 
> "Finding transition states for crystalline solid-solid phase 
> transformations"
> by Caspersen, K.J.; Carter, E.A.
> in
> Proceedings of the National Academy of Sciences of the United States of
> America vol.102, no.19 : 6738-43 , 10 May 2005
> 
> Best wishes,
> Katalin
> 
> > Hi  Huiqun Zhou
> > In regular implementation of these methods as in the present version
> of the code, it does not make sense to study the pressure-induced transition.
> > There was, however, an interesting and possibly useful paper about extending
> the NEB to the case of phase transtions (I believe) by Emily Carter in
> PNAS. I cannot remember the exact reference (Sorry, I am out of town and
> cannot check it for you) but very recent.
> > Yosuke
> >
> >>
> >> Could anyone give me a pointer whether it's theoretically
> >> reasonable to investigate solid state
> >> transition induced by pressure using NEB or string method?
> >>
> >> Any references are appreciated.
> >>
> >> Happy New Year!
> >>
> >> Huiqun Zhou
> >
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