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I am studying electron injection from $\ce{CdS}$ into $\ce{TiO2}$ using NAMD approach. Now I'm using pyxaid package. Would be possible someone kindly help me with construction of basis set for this process? 30 bands selected for Hamiltonian construction and from this selected band set number and active space of [6-13] has been made. 7 is the valence band and 8 to 13 are conduction states. For initial electronic state I selected -11,-12,-13 (one of which could be $\ce{CdS}$'s lumo) as I found from some preliminary decoherence rate calculations (12 decoherence more rapidly than 9-12).

params["active_space"] = [6,7,8,9,10,11,12,13]

# Generate basis states
params["states"] = []
params["states"].append(["ES1",[6,-6,7,-8]])
params["states"].append(["ES2",[6,-6,7,-9]]) 
params["states"].append(["ES2",[6,-6,7,-10]])
params["states"].append(["ES2",[6,-6,7,-11]])
params["states"].append(["ES2",[6,-6,7,-12]])
params["states"].append(["ES2",[6,-6,7,-13]])

# Initial conditions
nmicrost = len(params["states"])
ic = []
i = 0    
while i<100: 
    j = 3      # started from -11,-12,-13 one of which I believe belongs to CdS (donor semiconductor)
    while j<nmicrost:
        ic.append([2*i,j])
        j = j + 1
    i = i + 1

params["iconds"] = ic
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  • $\begingroup$ So you are using Quantum Espresso for your electronic structure? And your question is essentially how to construct the input file? What's wrong with the default settings? $\endgroup$ – Deathbreath Feb 12 '18 at 20:28

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