QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: caocao on May 17, 2013, 05:08

Title: the NEB method under bias voltage
Post by: caocao 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!

Title: Re: the NEB method under bias voltage
Post by: kstokbro 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

Title: Re: the NEB method under bias voltage
Post by: caocao on May 17, 2013, 12:18

So could i obtain the total energy by using Force?

Title: Re: the NEB method under bias voltage
Post by: kstokbro 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.

Title: Re: the NEB method under bias voltage
Post by: caocao 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