[Pw_forum] one more question about NEB and CP

Nicola Marzari marzari at MIT.EDU
Mon Nov 23 15:23:00 CET 2009

vega lew wrote:
> Dear all,
> I used to perform NEB calculations to estimate the energy barrier for 
> certain chemical reaction.
> The calculated activation barrier is about 0.2 eV. I want the see the 
> reaction process during some pico-second of CP calculations.
> Do you think the reaction could happen in such a short time?  and what 
> temperature is suitable for jumping over the saddle point?
> thank you for reading
> best wishes,
> vega

Hi Vega,

try to work this out by yourself, looking at the arrhenius formula ; put an
attempt rate comparable to say an optical phonon. But the answer is 
probably yes,
especially if you are a bit over room temperature (500-600K).


Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu 

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