ELPH_SELFEN_DW

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ELPH_SELFEN_DW = .TRUE. | .FALSE.
Default: ELPH_SELFEN_DW = .FALSE.

Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy.

The phonon-induced electron self-energy has two contributions at second order in perturbation theory, the Fan-Migdal self-energy and the real-valued Debye-Waller self-energy. ELPH_SELFEN_DW controls the computation of the latter, while the former can be computed via ELPH_SELFEN_FAN.

The result is reported individually for each self-energy accumulator in the vaspout.h5 file as

/results/electron_phonon/electrons/self_energy_1/selfen_dw

Mind: The Debye-Waller self-energy is computed using the rigid-ion approximation^[1].

References

↑ F. Giustino, Electron-phonon interactions from first principles, Rev. Mod. Phys. 89, 015003 (2017).

[giustino:rmp:2017-1] F. Giustino, Electron-phonon interactions from first principles, Rev. Mod. Phys. 89, 015003 (2017).

[1]