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H2020Individual fellowship2021–2023

TR-AES · Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

Horizon 2020 — Marie Skłodowska-Curie Actions

Duration
2021-06-01 → 2023-05-31
EU contribution
€219,312
Participants
1
Scheme
MSCA-IF

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Results in brief

Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

The project aimed to support Auger Electron Spectroscopy (AES) through advanced computational methods, enabling accurate modeling of electronic structures in complex systems. AES is a powerful experimental technique widely used to study the electronic properties of atoms, molecules, and materials. Our main objectives were to overcome existing limitations in AES computational models, develop novel theoretical approaches, and implement them into major quantum chemistry codes for widespread accessibility.

Data: CORDIS, © European Union

Project 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.

Original text from CORDIS.

Participants

  • DANMARKS TEKNISKE UNIVERSITET · Kongens LyngbyCoordinatorDenmark

Links

Data: CORDIS, © European Union