Multi-electron decay processes in polyatomic systems

Two-electron relaxation processes following inner-shell ionization of matter, such as the Auger effect or interatomic Coulombic decay, are known to play an essential role in biological damage inflicted by radiation. Relevant mechanisms comprise acceleration of the photo-dissociation or production of reactive secondary particles. Recent experiments suggest that even higher-order relaxation processes involving multi-electron transitions might reach surprisingly high intensities, both in molecules and weakly bound clusters. These hitherto little investigated mechanisms thus might also significantly affect the response of matter to radiation.

The project objective is a thorough theoretical study of multi-electron decay processes to characterize conditions under which these mechanisms contribute substantially to the relaxation of metastable states in polyatomic systems. The student will gain experience with code development, ab initio quantum-chemical methods and simulations of nuclear dynamics in molecules. Eligible candidates should have a strong background in nonrelativistic quantum mechanics and good programming skills.

References:

[1] Jochen Schirmer. Many-Body Methods for Atoms, Molecules and Clusters. Springer, 2018.
[2] Fabien Gatti (editor). Molecular Quantum Dynamics. Springer, 2014.
[3] Přemysl Kolorenč and Vitali Averbukh. Fano-ADC(2,2) method for electronic decay rates. J. Chem. Phys. 152, 214107 (2020).
[4] Přemysl Kolorenč et al. Collective relaxation processes in atoms, molecules and clusters. J. Phys. B 49, 082001 (2016).
[5] Till Jahnke et al. Interatomic and intermolecular Coulombic decay. Chem. Rev. 120, 11295 (2020)