Project description
A closer and clearer look at dynamical processes on the surface of materials
Understanding the elemental composition of the surfaces of materials is critical to numerous fields. Auger electron spectroscopy has become one of the most important non-destructive tools to detect the presence of specific elements at surfaces and interfaces. Bombarding the sample with a high-energy focused electron beam causes excited atoms to emit so-called Auger electrons with discrete kinetic energies characteristic of the emitting atom. A snapshot is great, but a movie is better. Getting a good handle on temporal processes has been a challenge. The EU-funded TR-AES project is applying advanced mathematical methods to enable the simulation of time-resolved Auger electron spectroscopy, boosting current applications and opening the door to new ones.
Objective
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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Programme(s)
Funding Scheme
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinator
2800 Kongens Lyngby
Denmark