Excited state properties p p - WIEN 2k
Excited state properties p p - WIEN 2k
Excited state properties p p - WIEN 2k
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SCF cycle → converged potential<br />
x kgen<br />
→ dense mesh<br />
x lapw1 → Kohn-Sham <strong>state</strong>s (higher E max )<br />
x lapw2 -Fermi → Fermi distribution<br />
optic package<br />
x optic<br />
x joint<br />
x kram<br />
→ momentum matrix elements<br />
→ tensor components<br />
→ optical constants<br />
↔ life time broadening<br />
↔ scissors shift<br />
The Program Flow
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