[Pw_forum] one more question about NEB and CP

[charlary]

Dear all,
In vega's email below, he talk about the variable t(time). How should I put this variable into the equation or algorithm of NEB?
and how should I calculate the image changing with time?

Thank you for guidance.
                                                                                   charlary


Nicola?Marzari"?<marzari at MIT.EDU>?
>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).
>
>????????????????nicola
>
>
>--?
>---------------------------------------------------------------------
>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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