Exact two-component tddft with simple two-electron picture-change corrections: x-ray absorption spectra near l- and m-edges of four-component quality at two-component cost

HIGHLIGHTS

• who: Lukas Konecny and colleagues from the (UNIVERSITY) have published the research: Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost, in the Journal: (JOURNAL) of November/27,/2022
• what: As the authors demonstrate on L- and M-edge XAS spectra of transition metal and actinide compounds the absence of PC corrections in the 1eX2C approximation results in substantial overestimation of SO splittings whereas (e)amfX2C Hamiltonians reproduce all essential spectral features such as shape position . . .
  

   

  

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