Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

Informazioni relative al progetto

TR-AES

ID dell’accordo di sovvenzione: 101027796

DOI

10.3030/101027796

Progetto chiuso

Data della firma CE 22 Febbraio 2021

Data di avvio 1 Giugno 2021

Data di completamento 31 Maggio 2023

Finanziato da

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Costo totale

€ 219 312,00

Contributo UE

€ 219 312,00

Coordinato da

DANMARKS TEKNISKE UNIVERSITET
Denmark

Periodic Reporting for period 1 - TR-AES (Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy)

Periodo di rendicontazione: 2021-06-01 al 2023-05-31

Sintesi del contesto e degli obiettivi generali del progetto

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.

Lavoro eseguito dall’inizio del progetto fino alla fine del periodo coperto dalla relazione e principali risultati finora ottenuti

Throughout the project's duration, we undertook comprehensive training in theoretical chemistry, electronic structure theory, and quantum dynamics. Leveraging this expertise, we developed and implemented high-level computational tools for AES, based on Complete Active Space Self-Consistent Field (CASSCF) methods, complemented by a precise continuum treatment employing a one-center approximation and LCAO B-spline Density Functional Theory (DFT).

The successful integration of our advancements into a major quantum chemistry code (OpenMolcas) has made these cutting-edge tools readily available to the entire scientific community. By collaborating with leading researchers in the field, we continuously refined and validated our approaches, achieving remarkable accuracy in modeling resonant and nonresonant AES.

Progressi oltre lo stato dell’arte e potenziale impatto previsto (incluso l’impatto socioeconomico e le implicazioni sociali più ampie del progetto fino ad ora)

Our work significantly advanced the state of the art in AES modeling, offering unprecedented precision in elucidating complex electronic structures. By incorporating time-resolved AES through Molecular Dynamics simulations and surface-hopping Dynamics, we provided crucial insights into ultrafast nuclear dynamics, shedding light on photoionization and autoionization processes.

The potential impact of our research extends beyond the realm of fundamental science. The accurate modeling of AES in complex systems holds promise for a wide range of applications, from catalyst design and materials engineering to drug development and environmental monitoring.

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