3 papers
physics.chem-ph2025
Complex-Energy Second-Order Approximate Coupled-Cluster Methods for Electronic Resonances
Cansu Utku, Garrette Pauley Paran, Thomas-C. Jagau
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in He…
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 ene…
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…