[Pw_forum] Calculation of transition dipole moment

[Duy Le]

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 <roccad at gmail.com> 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 <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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>
>
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