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Showing 1 to 1 of 1 for “"transition matrix element"”.
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TDDFT calculations for excitation spectra of solids and superstructures utilizing mGGA
… method is mainly because that we approximate the transition matrix elements by the LDA p-matrix elements via (mGGA) which contains the singularity of the type fXC,00(q) ∼ 1/q2 as q → 0. Thus, Our studies provide some insight into the theoretical calculation of optical spectra of semiconductor …