[Pw_forum] momentum matrix element calculation in PWSCF

[Stefano de Gironcoli]

Dear yukihiro_okuno,
    did you take the time to read some literature/documentation/maiing 
list archive before posting your enquire ? please do.
stefano


On 02/16/2011 08:33 AM, yukihiro_okuno at fujifilm.co.jp wrote:
> Dear PWSCF developers.
>
> I want to calculate absorption or dielectric (\epsion' or \epsilon'' )  of
> materials
>
> I know in order to get optical properties of materials accurately,
>
> Bethe Salpieter equation is recommended, but  for  saving  calculation
> time,
>
> we want to do more  simple calculation.
>
> Then, if the momentum operator matrix element ( or transition matrix
> element<\phi_{c} | r|  \phi_{v}>  )
>
>
> <\phi_{c}|p|\phi_{v}>   (where \phi_{c} , \phi_{v} is conduction and valence
> wave functions, respectively.
>
>                               and p is the momentum operator )
>
> can be calculated, I think dielectric function can be estimated.
>
> Then, are there subroutine in PWSCF to calculate momentum matrix element in
> order to estimate the
>
> absorption or dielectric function.
>
> Can  XSpectra be used to estimate the absorption or dielectric function of
> the materials ?
>
>
> Sincerely, Yukihiro Okuno.
>
>
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