CCL: constrained DFT and diabatic states
- From: Xing Yin <xiy726(~)gmail.com>
- Subject: CCL: constrained DFT and diabatic states
- Date: Mon, 28 Sep 2015 10:00:43 -0400
Sent to CCL by: Xing Yin [xiy726=-=gmail.com]
Dear all,
I'm learning constrained DFT to study electron transfer transitions
now. I know that the results calculated by cDFT are usually called diabatic
states. However, the diabatic states are usually defined
as the states without vibronic couplings in non-adiabatic dynamics. Is
there any rigorous proof that the diabatic states constructed by cDFT methods do
no have (or only have minimal) vibornic
couplings between them?
--
Best wishes,
Xing