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UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS)

Lead Research Organisation: Newcastle University
Department Name: Sch of Natural & Environmental Sciences

Abstract

Scientific breakthroughs are strongly associated with technological developments, which enable the measurement of matter to an increased level of detail. A prime example of this is the development of femtosecond lasers, which opened up the field of ultrafast spectroscopy. This had a huge impact on our understanding of chemical reactions, biological functions and phase transitions in materials owing to their ability to probe, in real-time, the nuclear motion within these different types of systems.

A modern revolution is underway in X-ray science with the emergence of tools capable of delivering high-brilliance ultrashort pulses of X-rays. The UK, through the Diamond Light source, investment into the European X-FEL and world-leading research groups are at the forefront of these experimental endeavors. Crucially, the complicated nature and high information context of X-ray spectroscopic observables means that a strong synergy between experiment and theory is required. Since 2019, the COllaborative NEtwork for X-ray Spectroscopy (CONEXS, EP/S022058/1) has established a strong community of over 600 researchers in the area of X-ray spectroscopy, with a primary focus of
nurturing a strong synergy between experiment and theory. Through providing access to state-of-the-art computing facilities, the UK High-End Computing Consortium for X-ray Spectroscopy (HPC-CONEXS) will develop computational tools to advance the detailed analysis of experimental data. It will also provide resources and training for both experts and non-experts to further enhance the synergy between experiment and theory ensuring maximum impact from the UK's research and investment in this area.

Publications

10 25 50
 
Description Collaboration with Diamond Light Source and U Nottingham incl. Dr. David Duncan, Dr. Tien-Lin Lee and Dr. Alex Saywell 
Organisation Diamond Light Source
Country United Kingdom 
Sector Private 
PI Contribution I have contributed computational simulation expertise to research projects by Dr David Duncan and Dr. Tien-Lin Lee at Diamond Light Source. Team members from my research group will provide simulation data to support the design and characterization of novel metal catalysts.
Collaborator Contribution Diamond Light Source (via direct collaboration with Dr David Duncan and Dr. Tien-Lin Lee) have contributed funding to support 50% of the cost of a PhD studentship (£51,184) and funding for 3 months of salary for a postdoctoral fellow (£11,681) to support my research efforts in the wider context of this project. The corresponding staff members will perform experimental measurements at Diamond Light Source which will support the efforts in this award.
Impact Software and Technial products: Contribution to electronic structure code FHI-aims: Development of DeltaSCF core level spectroscopy simulation methods described in https://arxiv.org/abs/2502.02460
Start Year 2024
 
Description Collaboration with Diamond Light Source and U Nottingham incl. Dr. David Duncan, Dr. Tien-Lin Lee and Dr. Alex Saywell 
Organisation University of Nottingham
Country United Kingdom 
Sector Academic/University 
PI Contribution I have contributed computational simulation expertise to research projects by Dr David Duncan and Dr. Tien-Lin Lee at Diamond Light Source. Team members from my research group will provide simulation data to support the design and characterization of novel metal catalysts.
Collaborator Contribution Diamond Light Source (via direct collaboration with Dr David Duncan and Dr. Tien-Lin Lee) have contributed funding to support 50% of the cost of a PhD studentship (£51,184) and funding for 3 months of salary for a postdoctoral fellow (£11,681) to support my research efforts in the wider context of this project. The corresponding staff members will perform experimental measurements at Diamond Light Source which will support the efforts in this award.
Impact Software and Technial products: Contribution to electronic structure code FHI-aims: Development of DeltaSCF core level spectroscopy simulation methods described in https://arxiv.org/abs/2502.02460
Start Year 2024
 
Description J. Olof Johansson 
Organisation University of Edinburgh
Country United Kingdom 
Sector Academic/University 
PI Contribution Experimental data, using X-ray ray free electron lasers, to study time-resolved X-ray absorption and emission on Mn small molecular magnets.
Collaborator Contribution Performing the experiments and providing the data.
Impact In progress.
Start Year 2023
 
Description Jon Marangos on Organic Photovoltaics 
Organisation Imperial College London
Country United Kingdom 
Sector Academic/University 
PI Contribution We are performing quantum chemistry calculations on the X-ray absorption spectra at the N- and F- K-edges to follow the photoexcited dynamics of emerging photovoltaic materials. These measurements are performed at the LCLS X-ray Free Electron Laser.
Collaborator Contribution Performing the experiments at the LCLS X-ray Free Electron Laser.
Impact In progress
Start Year 2024
 
Description Prof. Jenny Lockard 
Organisation Rutgers University
Country United States 
Sector Academic/University 
PI Contribution Theory and Computations using the machine learning models for the analysis of X-ray spectroscopy.
Collaborator Contribution Providing experiment data for analysis and interpretation.
Impact Paper in preparation
Start Year 2023