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— | forum:data:2020:ground_state_d9_d10l [2020/09/16 15:55] (current) – Created from the form at forum:start Riccardo Piombo | ||
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+ | ====== ground state d9 + d10L ====== | ||
+ | ;;# | ||
+ | asked by [[mailto: | ||
+ | ;;# | ||
+ | == == | ||
+ | <WRAP center box 100%> | ||
+ | Concerning the IONIC LIMIT (hybridization equal to zero) and ZERO coulomb interaction, | ||
+ | |||
+ | -- the first 10 states are the d states while the last 10 are the Ligand-p ones (linear combination of p orbitals with the same irrep D4h of the d ones) | ||
+ | |||
+ | # pre-factor | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | |||
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+ | So the single-particle removal spectrum should be composed of three states d9L d10L^2 and d8. | ||
+ | While I compute the related one-hole green function I should see three peaks each separated from the other by an amount of energy equal to the charge-transfer energy delta. Nevertheless, | ||
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+ | If the gs calculation is correct, as you can see from the wave function I posted, why does the gf calculation not give me the correct spectrum? | ||
+ | </ | ||
+ | |||
+ | ~~DISCUSSION|Answers~~ | ||