ELPH SELFEN DW: Difference between revisions
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{{DISPLAYTITLE:ELPH_SELFEN_DW}} | {{DISPLAYTITLE:ELPH_SELFEN_DW}} | ||
{{TAGDEF|ELPH_SELFEN_DW|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|ELPH_SELFEN_DW|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Revision as of 14:26, 18 December 2024
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]. |