Or you can get wave function for each bands, then write a code to calculate the dipoles. pw2casino option should give you humanly readable wave function.
On Wed, Feb 15, 2017 at 10:31 AM, dario rocca <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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