Dear Huy Pham, I don't know if this is the easiest way but you could use the turboTDDFT code https://arxiv.org/pdf/1402.0486.pdf If you use the davidson diagonalization and the option no_hxc=.true. you will obtain as output some oscillator strengths which are proportional to the transition dipole moments between Kohn-Sham valence and conduction states. You will need to verify the units. If no_hxc=.false. you obtain a similar quantity at the TDDFT level. In this case conduction (and valence) bands are mixed together by Hartree-xc effects in the TDDFT kernel. Best, Dario
On Wed, Feb 15, 2017 at 1:19 AM, Huy Pham <[email protected]> wrote: > Dear QE users, > > I want to calculate the transition dipole moment between conduction and > valence bands for an isolated molecule using QE. I searched the forum but > didn't find much information. > Can anyone give me some suggestions? > > Thanks, > Huy > > -- > Huy Pham, PhD > Postdoctoral Researcher > Department of Chemistry and Biochemistry > University of California, San Diego > 9500 Gilman Drive > Urey Hall 4205 > La Jolla, CA 92093 > E-mail: > [email protected] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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