LADDER: Difference between revisions
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{{TAGDEF|LADDER|[logical]|. | {{TAGDEF|LADDER|[logical]| .NOT. {{TAG|LRPA}}}} | ||
Description: Controls whether the ladder diagrams are included in the {{TAG|BSE}} calculation. | Description: Controls whether the ladder diagrams are included in the {{TAG|BSE}} calculation. Note that the default for {{TAG|LRPA}} and therefore LADDER is somewhat convoluted; so better to always double-check the {{TAG|OUTCAR}} file whether VASP behaves as expected. Generally, VASP will select ladder diagrams whenever this seems reasonable. This is for instance the case for {{TAG|ALGO}}="BSE" or "TDHF" calculations. | ||
---- | ---- | ||
{{TAG|LADDER}} is used together with {{TAG|LHARTREE}}. If {{TAG|LADDER}}=''.FALSE.'', the ladder diagrams (i.e. the exchange terms related to <math>W</math> or the screened exchange) are not included. | {{TAG|LADDER}} is used together with {{TAG|LHARTREE}}. If {{TAG|LADDER}}=''.FALSE.'', the ladder diagrams (i.e. the exchange terms related to <math>W</math> or the screened exchange) are not included. | ||
If {{TAG| | If {{TAG|LHARTREE}}=''.FALSE.'', the Hartree diagrams or bubble diagrams are not included. The following table summarizes all possible combinations: | ||
::{| cellpadding="5" cellspacing="0" border="1" | ::{| cellpadding="5" cellspacing="0" border="1" | ||
|{{TAG|LHARTREE}} || {{TAG|LADDER}} || | |{{TAG|LHARTREE}} || {{TAG|LADDER}} || | ||
|- | |- | ||
| .TRUE. || .TRUE. || full BSE | | .TRUE. || .TRUE. || full BSE / TDHF | ||
|- | |- | ||
| .FALSE. || .TRUE. || only excitonic effects (ladders) | | .FALSE. || .TRUE. || only excitonic effects (ladders) | ||
| Line 20: | Line 19: | ||
| .FALSE. || .FALSE. || independent particle picture | | .FALSE. || .FALSE. || independent particle picture | ||
|} | |} | ||
The last combination can be useful for sanity checks: the results must be identical to the results obtained using | The last combination can be useful for sanity checks: the results must be identical to the results obtained using | ||
{{TAG|LOPTICS = ''.TRUE.'' | {{TAG|LOPTICS}}=''.TRUE.'' in the preceding calculations. If this is not the case, it usually implies that the one-electron | ||
energies have been updated in the {{TAG|WAVECAR}} file, or that the {{TAG|WAVEDER}} file is not properly set up. The end of {{TAG|BSE}} explains how to recalculate | energies have been updated in the {{TAG|WAVECAR}} file, or that the {{TAG|WAVEDER}} file is not properly set up. The end of {{TAG|BSE}} explains how to recalculate | ||
the {{TAG|WAVEDER}} file from an existing {{TAG|WAVECAR}} file. | the {{TAG|WAVEDER}} file from an existing {{TAG|WAVECAR}} file. | ||
== Related | == Related tags and articles == | ||
{{TAG|LHARTREE}}, | {{TAG|LHARTREE}}, | ||
{{TAG|LOPTICS}} | {{TAG|LOPTICS}}, | ||
{{TAG|BSE_calculations}} | |||
{{sc|LADDER|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:Bethe-Salpeter equations]] | ||
Latest revision as of 14:54, 17 July 2024
LADDER = [logical]
Default: LADDER = .NOT. LRPA
Description: Controls whether the ladder diagrams are included in the BSE calculation. Note that the default for LRPA and therefore LADDER is somewhat convoluted; so better to always double-check the OUTCAR file whether VASP behaves as expected. Generally, VASP will select ladder diagrams whenever this seems reasonable. This is for instance the case for ALGO="BSE" or "TDHF" calculations.
LADDER is used together with LHARTREE. If LADDER=.FALSE., the ladder diagrams (i.e. the exchange terms related to or the screened exchange) are not included. If LHARTREE=.FALSE., the Hartree diagrams or bubble diagrams are not included. The following table summarizes all possible combinations:
The last combination can be useful for sanity checks: the results must be identical to the results obtained using LOPTICS=.TRUE. in the preceding calculations. If this is not the case, it usually implies that the one-electron energies have been updated in the WAVECAR file, or that the WAVEDER file is not properly set up. The end of BSE explains how to recalculate the WAVEDER file from an existing WAVECAR file.
Related tags and articles
LHARTREE, LOPTICS, BSE_calculations