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Dear all,

I need to calculate transition dipole moments for each k-vector k between valence n and conduction n' bands. I am thinking to use simple integral to find (for example x component of) t.d.m. :

dx= - e * integral (PSI*_n,k (x) * x * PSI_n',k (x) dx )

where PSI_n,k (x) is a real-space wavefunction:

PSI_n,k (r) = sum_G (C_n,k (G) * exp i(k+G)r )

C_n,k plane-wave coefficients with the corresponding G values I am planning to obtain from WAVECAR.

Does anyone know if I am doing this right or I should do it in different way?

Thanks!

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