The ABINIT Users Mailing List ( CLOSED )

[å¼ ï¿½s <zhangting1980323@gmail.com>]

Dear abinit users:

    I wonder whether the non-linear code in abinit can calculate the resonant Raman intensity? I've read the original paper about Raman tensor calculation in abinit,which is PRB,71,125107, but in the paper authors said they were considering nonresonant Raman scattering condition. So I'm interested about whether the code can directly perform such a calculation, or I need to extract data from abinit calculations and calculate resonant Raman intensity manually. If the latter way, then I should calculate electron-photon, electron-phonon matrix element. Then whether the matrix element mentioned in "lesson optic" (in the paragraph "1. computing the momentum matrix elements" ) in tutorial is just the electron-photon matrix element " s.<psi(c)|¨Œ|psi(v)> "?  (In which s is a unit vector,   . is dot multiply, ¨Œ

 is spatial difference nabla operator, psi(c) is conduction band wavefunction, and psi(v) is valance band wavefunction.) Thanks for your help.


Regards

                                                              Zhang Ting