Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

Informacje na temat projektu

TR-AES

Identyfikator umowy o grant: 101027796

DOI

10.3030/101027796

Projekt został zamknięty

Data podpisania przez KE 22 Lutego 2021

Data rozpoczęcia 1 Czerwca 2021

Data zakończenia 31 Maja 2023

Finansowanie w ramach

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Koszt całkowity

€ 219 312,00

Wkład UE

€ 219 312,00

Koordynowany przez

DANMARKS TEKNISKE UNIVERSITET
Denmark

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

Okres sprawozdawczy: 2021-06-01 do 2023-05-31

Podsumowanie kontekstu i ogólnych celów projektu

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.

Prace wykonane od początku projektu do końca okresu sprawozdawczego oraz najważniejsze dotychczasowe rezultaty

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.

Innowacyjność oraz oczekiwany potencjalny wpływ (w tym dotychczasowe znaczenie społeczno-gospodarcze i szersze implikacje społeczne projektu)

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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