BSEHOLE: Difference between revisions
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{{TAGDEF|BSEHOLE|[real array]}} | {{TAGDEF|BSEHOLE|[real array]}} | ||
Description: {{TAG|BSEHOLE}} sets the coordinates of the fixed hole of the exciton wavefunction | Description: {{TAG|BSEHOLE}} sets the coordinates of the fixed hole of the exciton wavefunction | ||
---- | |||
If {{TAG|BSEHOLE}} is set in a BSE calculation, VASP computes exciton wavefunction for the first {{TAG|NBSEEIG}} states. | |||
The coordinates are provided in direct (fractional) coordinates. | |||
When fixing the position of the particle, ensure that it is not fixed exactly at the center of an atom or coincides with a node of the wavefunction. To avoid that, shift the fixed coordinate slightly away from the center of the atom. Furthermore, the wavefunction of the fixed particle is taken at the nearest <math>\mathbf{G}</math>-vector, whose exact position is written in the {{FILE|OUTCAR}} file | |||
hole position is fixed at: | |||
or | |||
electron position is fixed at: | |||
== Related tags and sections == | == Related tags and sections == | ||
{{TAG|BSEELECTRON}}, {{TAG|NBSEEIG}}, [[BSE calculations]], [[Plot exciton wavefunction]] | {{TAG|BSEELECTRON}}, {{TAG|NBSEEIG}}, [[BSE calculations]], [[Plot exciton wavefunction]] | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]] | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]] | ||
Revision as of 11:03, 12 February 2024
BSEHOLE = [real array]
Description: BSEHOLE sets the coordinates of the fixed hole of the exciton wavefunction
If BSEHOLE is set in a BSE calculation, VASP computes exciton wavefunction for the first NBSEEIG states. The coordinates are provided in direct (fractional) coordinates.
When fixing the position of the particle, ensure that it is not fixed exactly at the center of an atom or coincides with a node of the wavefunction. To avoid that, shift the fixed coordinate slightly away from the center of the atom. Furthermore, the wavefunction of the fixed particle is taken at the nearest -vector, whose exact position is written in the OUTCAR file
hole position is fixed at:
or
electron position is fixed at:
Related tags and sections
BSEELECTRON, NBSEEIG, BSE calculations, Plot exciton wavefunction