Electron localization function response to electric field

[Andrew Shyichuk]

Hi,

I would like to study the effect of static electric field on electron localization function (in a particular material). Is that possible in Elk? If yes - how should I do that?

Thanks.

[J. K. Dewhurst]

You can apply a saw-tooth electric field using:

efieldc
  0.0  0.0  0.1

A more sophisitcated way would be to use TDDFT with a constantly increasing vector potential, E=-1/c dA(t)/dt. This would be a nice feature to include in Elk: I'll add it to the next release -- thanks.

Regards,
Kay.

[Andrew Shyichuk]

Thank you.

What do you mean by saw-tooth? Is that field strength-over-time saw-tooth, or strength-over-space?
INFO.OUT says it's 'Constant electric field applied across unit cell', so I guess it must be a uniform constant filed. Is it not?
From the code I can guess that it is rather a uniform field resuling in a saw-tooth (linear within unit cell) potential. Is that correct?

Also, the keyword is not in the manual, neither is potefield subroutine.

Best regards,
Andrew