Author Topic: the NEB method under bias voltage  (Read 3254 times)

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Offline caocao

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the NEB method under bias voltage
« on: May 17, 2013, 05:08 »
Hi, i am wondering whether i could run a NEB simulation under certain bias voltage by using ATK?
If it works, are there some published papers on this point?
Thanks a lot!

Offline kstokbro

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Re: the NEB method under bias voltage
« Reply #1 on: May 17, 2013, 07:15 »

I think the NEB method will run, but do it with a lot of caution since this is an unexplored area.
In particular note that total energies are not well defined at finite bias, only the forces, see
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/chap.negf.html#sect1.negf.totalEnergy

Offline caocao

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Re: the NEB method under bias voltage
« Reply #2 on: May 17, 2013, 12:18 »
So could i obtain the total energy by using Force?

Offline kstokbro

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Re: the NEB method under bias voltage
« Reply #3 on: May 17, 2013, 12:30 »
you can get the total energy difference between 2 configurations by calculating the work in moving from one configuration to another configuration.

Offline caocao

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Re: the NEB method under bias voltage
« Reply #4 on: May 19, 2013, 07:13 »
thanks for your reply.
but, i could not get your meaning totally.
could you please talk about it in detail, from work to total energy difference? is this energy difference reliable?
thank you very much