[Pw_forum] Calculation of transition dipole moment

[dario rocca]

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 <pchuy1906 at gmail.com> 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:
> pchuy1906 at gmail.com
>
>
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