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.
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.
Organisations
- Newcastle University (Lead Research Organisation)
- Diamond Light Source (Collaboration)
- University of Nottingham (Collaboration)
- Rutgers University (Collaboration)
- IMPERIAL COLLEGE LONDON (Collaboration)
- UNIVERSITY OF EDINBURGH (Collaboration)
- easyXAFS, LLC (Project Partner)
- Thermo Fisher Scientific (Project Partner)
- Imperial College London (Project Partner)
- HarwellXPS (EPSRC National Facility) (Project Partner)
Publications
Barlow K
(2024)
Tracking nuclear motion in single-molecule magnets using femtosecond X-ray absorption spectroscopy.
in Nature communications
David T
(2023)
Towards the automated extraction of structural information from X-ray absorption spectra
in Digital Discovery
Elliott J
(2024)
Web-CONEXS : an inroad to theoretical X-ray absorption spectroscopy
in Journal of Synchrotron Radiation
Klein BP
(2024)
Probing the role of surface termination in the adsorption of azupyrene on copper.
in Nanoscale
Middleton C
(2023)
An on-the-fly deep neural network for simulating time-resolved spectroscopy: predicting the ultrafast ring opening dynamics of 1,2-dithiane.
in Physical chemistry chemical physics : PCCP
Milne CJ
(2023)
Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles.
in Structural dynamics (Melville, N.Y.)
Pascual-Borràs M
(2024)
Mechanochemical Polyoxometalate Super-Reduction with Lithium Metal.
in Journal of the American Chemical Society
Stoodley M
(2024)
Structure of Graphene Grown on Cu(111): X-Ray Standing Wave Measurement and Density Functional Theory Prediction
in Physical Review Letters
| 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 |
