DMFT BASIS: Difference between revisions
(Created page with "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations. ---- This tag is effective for {{TAG|ALGO}}=CRPA[R] and {{TAG|ALGO}}=2E4W and is ignored otherwise. The tag affects how {{TAG|NTARGET_STATES}} is interpreted. For instance DMFT_BASIS = BLOCH NTARGET_STATES = 1 4 5 8 evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and...") |
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<!---[[Category:Wannier functions]][[Category:Many-body perturbation theory]][[Category:Constrained-random-phase approximation]] | <!---[[Category:Wannier functions]][[Category:Many-body perturbation theory]][[Category:Constrained-random-phase approximation]] --> | ||
Revision as of 15:23, 27 March 2025
DMFT_BASIS = MLWF | BLOCH | LOCPROJ
Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations.
This tag is effective for ALGO=CRPA[R] and ALGO=2E4W and is ignored otherwise. The tag affects how NTARGET_STATES is interpreted. For instance
DMFT_BASIS = BLOCH NTARGET_STATES = 1 4 5 8
evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8.
In contrast,
DMFT_BASIS = MLWF NTARGET_STATES = 1 4 5 8
evaluates the Coulomb matrix elements in the Wannier basis for the states 1, 4, 5 and 8 defined in the INCAR file or read from the WANPROJ file.
Related tags and articles
ALGO, NCRPA_BANDS, NTARGET_STATES, LOCPROJ