correct plotting of the spectral density

[Hamid Mehdipour]

Dear PYXAID users

I have done some calculations for electron-transfer cross CdS/TiO2. Do not know how correctly should plot the spectral density. Do I have to make an ensemble average over all initial conditions and for all intermediate transition states involved in the process? If yes, how can I carry it out?

Best

Hamid

[Alexey Akimov]

Hi Hamid,

In the past, we have looked at particular transforms - for a selected initial condition and for particular pair of states (that are of interest to you). In my understanding, the ensemble/initial conditions average should have been done at the stage of the ACF calculations. Currently, Pyxiad only computes separate ACF for each initial condition. It would be good to implement the ensemble-averaging while computing the ACF. Then, there won't be the question about which spectrum to use or whether to average or not. 

Best,

Alexey

[Hamid Mehdipour]

Thank you, Alexey. It sounds like a bit of phython scripting to get ensemble average of ACF and Spectral density.