A novel application of a multicentric linear combination of atomic orbitals (LCAO) B-spline method to the accurate evaluation of resonant and non-resonant (time-resolved) Auger electron spectroscopy (AES) is proposed. The approach will combine equation-of-motion Coupled Cluster (EOM-CC) as well as complete active space self-consistent field (CASSCF) methods for the treatment of the bound states with the LCAO B-spline methodology to account for the outgoing electron and, thus, accurately address AES. Time-resolved Auger spectra will be simulated by incorporating our methodology with state-of-the-art nuclear dynamics approaches, such as multiconfiguration time-dependent Hartree method for the wave packet propagation and surface-hopping mixed quantum-classical dynamics.
The development of cutting-edge theoretical and simulation tools for time-resolved ultrafast AES, presented in this proposal, will leverage the current and future experimental efforts on time-resolved AES in many laboratories and at large-scale facilities around the world, such as the European XFEL.
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