Uniform E field for Real Time TD-DFT?
Just Got Here
3:09:51 PM PST - Tue, Dec 10th 2013
I am a new user to NWChem.

I wish to perform a Real time TD-DFT simulation of a Carbon Nanotube in the presence of a constant, uniform electric field. However the field block in the Real-Time TD-DFT section of the online manual only lists examples of the kinds of fields that may be used. Unfortunatley the options for field do not seem to be documented. And the examples are either for time dependent E fields or a delta pulse.

My question is, how does one add a constant uniform electric field in a Real time DFT simulation?

Thanks in advance.

-Tim

Forum Regular
9:30:20 AM PST - Thu, Dec 19th 2013
Hi Tim,

If you add the field at the SCF stage, then there will be no propagation with RT-TDDFT because the commutator on the RHS will be 0. If you add a constant uniform electric field at the moment of propagation t = 0, this term being a constant would just factor out of the commutator and can be cancelled. There would be no effect. Unless I am missing something.

Best,
-Niri
niri.govind@pnl.gov


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