Reputation
Top tag
Next privilege 50 Rep.
Comment everywhere
Badges
5
Newest
 Supporter
Impact
~5k people reached

  • 0 posts edited
  • 0 helpful flags
  • 1 vote cast
Jan
28
comment Double-counting correction in a LDA + DMFT calculation
Thank you for your detailed reply. I agree with all what you wrote here. However, I do not really understand the logic of updating $N^{l}$ and $N_{\sigma}^{l}$ in each DMFT cycle. I would believe that $N^{l}$ and $N_{\sigma}^{l}$ calculated from the LDA band approximates the interaction considered in the DFT calculation, thus, after subtracting this double-counting term from the DFT relevant bands, we have a well-defined (subject to the ansatz above) tight-binding (TB) model. Otherwise, if I update $N^{l}$ and $N^{l}_{\sigma}$, I have a different TB model in each DMFT cycle.
Jan
28
awarded  Scholar
Jan
28
awarded  Supporter
Jan
28
accepted Double-counting correction in a LDA + DMFT calculation
Jan
25
awarded  Teacher
Jan
24
answered What is the physical meaning/concept behind Legendre polynomials?
Jan
21
awarded  Editor
Jan
21
revised Double-counting correction in a LDA + DMFT calculation
added 258 characters in body
Jan
21
awarded  Student
Jan
21
asked Double-counting correction in a LDA + DMFT calculation