Periodic Reporting for period 1 - TR-AES (Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy)
Reporting period: 2021-06-01 to 2023-05-31
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.
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.
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.
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.
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.