Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.str-el 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
Presents a multichannel active-space embedding framework coupling atomic multiplets to plane-wave photoelectrons in DFT/PAW for computing core-level spectra via time-domain autocorrelation, validated quantitatively on Ce N4,5 edges.