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.
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ARPES and XMCD data show Ti bands dominate the electronic structure of these kagome metals, with a small Ti magnetic moment induced in GdTi3Bi4 by proximity to Gd zigzag chains.
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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.