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General Questions and Answers / Re: phonon spectral function
« on: May 12, 2020, 09:23 »
Hi,
It is currently not possible in QuantumATK to calculate the phonon linewidth due to anharmonic phonon-phonon interactions as done here http://ollehellman.github.io/page/workflows/minimal_example_1.html .
In principle you can calculate the electron linewidth due to electron-phonon coupling. It will require some scripting by yourself, but we might make an actual implementation next year.
The way to do it would be something like:
The calculated inverse life time corresponds to the linewidth calculated with the EPW code.
Regards,
Troels
It is currently not possible in QuantumATK to calculate the phonon linewidth due to anharmonic phonon-phonon interactions as done here http://ollehellman.github.io/page/workflows/minimal_example_1.html .
In principle you can calculate the electron linewidth due to electron-phonon coupling. It will require some scripting by yourself, but we might make an actual implementation next year.
The way to do it would be something like:
Code
# Calculate electron-phonon coupling.
# This requires a HamiltonianDerivatives and a DynamicalMatrix object.
# Also, specify the k-points at which to calculate the broadening.
# Manually specify the bands to consider (speed up computation time).
electron_phonon_coupling = ElectronPhononCoupling(
hamiltonian_derivatives,
dynamical_matrix,
kpoints_fractional=kpoint,
qpoints_fractional=MonkhorstPackGrid(30,30,30),
electron_bands=[3, 4, 5],
energy_tolerance=1.0*eV,
initial_state_energy_range=[-100, 100]*eV,
)
# Calculate the inverse life-time (broadening)
inverse_life_time = electron_phonon_coupling.inverseLifeTime()The calculated inverse life time corresponds to the linewidth calculated with the EPW code.
Regards,
Troels