Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

Información del proyecto

TR-AES

Identificador del acuerdo de subvención: 101027796

DOI

10.3030/101027796

Proyecto cerrado

Fecha de la firma de la CE 22 Febrero 2021

Fecha de inicio 1 Junio 2021

Fecha de finalización 31 Mayo 2023

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 219 312,00

Aportación de la UE

€ 219 312,00

Coordinado por

DANMARKS TEKNISKE UNIVERSITET
Denmark

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

Período documentado: 2021-06-01 hasta 2023-05-31

Resumen del contexto y de los objetivos generales del proyecto

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.

Trabajo realizado desde el comienzo del proyecto hasta el final del período abarcado por el informe y los principales resultados hasta la fecha

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.

Avances que van más allá del estado de la técnica e impacto potencial esperado (incluida la repercusión socioeconómica y las implicaciones sociales más amplias del proyecto hasta la fecha)

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.

Ultrafast core excited dynamics on ozone