ELPH DECOMPOSE: Difference between revisions

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We suggest two different combinations to define matrix elements:
We suggest two different combinations to define matrix elements:
;{{TAGO|ELPH_DECOMPOSE|VDPR}}
;{{TAGO|ELPH_DECOMPOSE|VDPR}}
:"All-electron" matrix element{{cite|engel:prb:2022}}.
:"All-electron" matrix element{{cite|engel:prb:2022}}
;{{TAGO|ELPH_DECOMPOSE|VDQ}}
;{{TAGO|ELPH_DECOMPOSE|VDQ}}
:"Pseudo" matrix element{{cite|engel:prb:2022}}{{cite|engel:prb:2020}}.
:"Pseudo" matrix element{{cite|engel:prb:2022}}{{cite|engel:prb:2020}}


== Available contributions ==
== Available contributions ==

Revision as of 12:18, 18 October 2024

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ELPH_DECOMPOSE = [string]
Default: ELPH_DECOMPOSE = VDPR 

Description: Chooses which contributions to include in the computation of the electron-phonon matrix elements.


The electron-phonon matrix element can be formulated in the projector-augmented-wave (PAW) method in terms of individual contributions[1]. Each contribution can be included by specifying the associated letter in ELPH_DECOMPOSE. We suggest two different combinations to define matrix elements:

ELPH_DECOMPOSE = VDPR
"All-electron" matrix element[1]
ELPH_DECOMPOSE = VDQ
"Pseudo" matrix element[1][2]

Available contributions

V
D
P
R
Q

For more details, please refer to Ref.[1].

References