[Pw_forum] Calculation of transition dipole moment

[Huy Pham]

Thank you very much for your suggestions!

I decided to modify epsilon.f90 and print dipole(3, band1, band2) where the
transition is from band1 to band2.
The obtained result is:
  8.695067260689045E-012  1.044954296436192E-011  1.429913106848046E-005

I want to ask about the unit of this dipole? Is it the a.u.?
If so, the largest component of this dipole is ~3.63 E-5 Debye, in the
z-direction. Is it pretty small?

Bests,
Huy

On Wed, Feb 15, 2017 at 10:08 AM, Jia Chen <jiachenchem at gmail.com> wrote:

> Hi Huy Pham,
>
> Another option is to use epsilon.x. You can simply modify the epsilon.f90
> and print dipole(3, nbnd, nbnd)
>
> Cheers
>
> On Tue, Feb 14, 2017 at 7:19 PM, 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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-- 
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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