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physics.chem-ph2025
Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra
Florian Matz, Jan Philipp Drennhaus, Anthuan Ferino-Pérez +1
We model Auger spectra using second-order Møller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 ener…
physics.chem-ph2025
Partial Auger Decay Widths from Complex-Valued Density Matrices
Florian Matz, Angelos Gkogkos, Thomas-C. Jagau
We discuss a new strategy to compute partial Auger decay widths with equation-of-motion ionisation-potential coupled-cluster (EOMIP-CCSD) wave functions in the framework of non-Her…