ELPH SELFEN DW: Difference between revisions
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{{DISPLAYTITLE:ELPH_SELFEN_DW}} | {{DISPLAYTITLE:ELPH_SELFEN_DW}} | ||
{{TAGDEF|ELPH_SELFEN_DW| | {{TAGDEF|ELPH_SELFEN_DW|[logical]|.FALSE.}} | ||
Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy. | Description: Controls whether the Debye-Waller contribution is included in the calculation of the phonon-induced electron self-energy. | ||
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</pre> | </pre> | ||
{{NB|mind|The Debye-Waller self-energy is computed using the rigid-ion approximation{{cite|giustino:rmp:2017}}.}} | {{NB|mind|The Debye-Waller self-energy is computed using the rigid-ion approximation{{cite|giustino:rmp:2017}}.}} | ||
==Related tags and articles== | |||
* [[Bandgap renormalization due to electron-phonon coupling|Bandstructure renormalization]] | |||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | |||
* {{TAG|ELPH_RUN}} | |||
* {{TAG|ELPH_SELFEN_GAPS}} | |||
* {{TAG|ELPH_SELFEN_FAN}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
== References == | == References == | ||
Latest revision as of 14:52, 19 December 2024
ELPH_SELFEN_DW = [logical]
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]. |