[Pw_forum] About electron-phonon coupling constants calculation!
niuyingli at yahoo.com.cn
Wed Aug 23 22:56:40 CEST 2006
I have a question about electron-phonon coupling.
Pwscf calculates electron-phonon coupling constants
for each q point one by one.
But another way had been proposed in the article:
Linear-Response Calculations of Electron-Phonon
The authors selected 10 q-points to get the
IFCs(Interatomic Force constants) in the real space.
Then they used the IFCs to calculated 47 phonon
frequencies and egenvectors to get phonon line widths.
But when they calculated the electron-phonon
interaction matrix elements, this is no
self-consistent screening ptential \deltaVscf. So they
should "using a small setup" to deal with the problem!
I don't know what they actually did. And I just want
to know can I calculate the Electron-Phonon
Interaction constants by this manner. If so, I can do
more dense grids on q space to calculate line widths
and spectral function.
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