the NEB method under bias voltage

[caocao]

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!

[kstokbro]

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

[caocao]

So could i obtain the total energy by using Force?

[kstokbro]

you can get the total energy difference between 2 configurations by calculating the work in moving from one configuration to another configuration.

[caocao]

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