Summary
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.
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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| Web resources: | https://cordis.europa.eu/project/id/101027796 |
| Start date: | 01-06-2021 |
| End date: | 31-05-2023 |
| Total budget - Public funding: | 219 312,00 Euro - 219 312,00 Euro |
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Original description
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.
Status
CLOSEDCall topic
MSCA-IF-2020Update Date
28-04-2024
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