transition dipole moment

Xiaoming Wang wxia... at
Thu May 24 15:07:27 UTC 2018


Is it possible for CP2K to output the transition dipole moment <phi_A | r | 
phi_B>  between two KS states, say HOMO to LUMO transition? 
I tried to calculate the integral by printing the MO_CUBE files which are 
the phi_A and phi_B and then do the integration. This is fine for 
molecules or in other word non-periodic systems. But for periodic systems, 
the result was not as expected, maybe due to the position 
operator is ill-defined in that case. So how to evaluate the transition 
dipole integral for periodic systems with the MO_CUBE files known?

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