PARAMOR- Platform And Resource for Atomic, Molecular and Optical Research
Lead Research Organisation:
Queen's University Belfast
Department Name: Sch of Mathematics and Physics
Abstract
The field of Atomic, Molecular and Optical (AMO) physics holds the promise of unlocking some of the deepest secrets of the universe. It straddles the gap between the mysterious, quantum world, and the world of chemistry which determines much of our lived experience. While several software tools exist to probe particular niches, there is only a very limited and uncoordinated effort to consolidate these disparate strands of development. In this project I will bring together my expertise in this scientific area with an ever-growing network of researchers therein to assemble a useable, sustainable and impactful toolset for researchers.
The main outcome of the project will be a computational package (PARAMOR) which is accessible to a large number of non-expert users, which may be developed sustainably by the community, and which will consolidate previously disparate development strands into a concerted effort. The package will run the most sophisticated high-performance AMO physics computer codes under the surface and provide a clean and easy-to-use interface to the user for designing and running simulations, and for processing and rendering their outputs.
The main impact will be to inaugurate a vibrant, global user-community of AMO physics codes that reverses the 'normal' tendency for scientific codes to stagnate, or become increasingly specialised, and create a truly sustainable and impactful resource for physics research generally. The current status-quo in AMO computational physics is for very gifted lone developers or small teams to build immensely complex and very capable software, which is practically inaccessible to outsiders. This project will thus act to bridge the gap and allow the potential impact of these separate efforts to be realised, as well as bringing the benefits of modern software development techniques into the AMO physics world.
The main outcome of the project will be a computational package (PARAMOR) which is accessible to a large number of non-expert users, which may be developed sustainably by the community, and which will consolidate previously disparate development strands into a concerted effort. The package will run the most sophisticated high-performance AMO physics computer codes under the surface and provide a clean and easy-to-use interface to the user for designing and running simulations, and for processing and rendering their outputs.
The main impact will be to inaugurate a vibrant, global user-community of AMO physics codes that reverses the 'normal' tendency for scientific codes to stagnate, or become increasingly specialised, and create a truly sustainable and impactful resource for physics research generally. The current status-quo in AMO computational physics is for very gifted lone developers or small teams to build immensely complex and very capable software, which is practically inaccessible to outsiders. This project will thus act to bridge the gap and allow the potential impact of these separate efforts to be realised, as well as bringing the benefits of modern software development techniques into the AMO physics world.
Organisations
- Queen's University Belfast (Fellow, Lead Research Organisation)
- Curtin University (Collaboration)
- Kennesaw State University (Collaboration)
- Drake University (Collaboration, Project Partner)
- Indiana University Bloomington (Collaboration)
- Autonomous University of Madrid (Collaboration)
- The Open University (Collaboration)
- Rollins College (Collaboration)
- National Institute of Standards & Technology (NIST) (Collaboration)
- Ludwig Maximilian University of Munich (LMU Munich) (Collaboration)
- UNIVERSITY OF BRITISH COLUMBIA (Collaboration)
- National Institute of Standards and Technology (Project Partner)
- Charles University (Project Partner)
- The Open University (Project Partner)
- Software Sustainability Institute (Project Partner)
- UK-AMOR (Project Partner)
- Science and Technology Facilities Council (Project Partner)
People |
ORCID iD |
| Andrew Brown (Principal Investigator / Fellow) |
Publications
Hamilton K
(2023)
Stimulating electron competition with extreme-ultraviolet-initiated high-order harmonic generation
in Physical Review A
Hartmann M
(2022)
Core-resonance line-shape analysis of atoms undergoing strong-field ionization
in Journal of Physics B: Atomic, Molecular and Optical Physics
Hutcheson L
(2023)
Modelling intensity volume averaging in ab initio calculations of high harmonic generation
in Journal of Physics B: Atomic, Molecular and Optical Physics
Jiang W
(2022)
Atomic partial wave meter by attosecond coincidence metrology.
in Nature communications
Jiang W
(2023)
Resolving Quantum Interference Black Box through Attosecond Photoionization Spectroscopy.
in Physical review letters
Roantree L
(2023)
Energy- and angle-resolved spectral phases via semirelativistic ab initio RABBITT simulations
in Physical Review A
| Description | New techniques have been developed for refactoring and testing Fortran code. A lot of scientific software is difficult to develop because it is not unit-testable. Without unit tests (i.e. tests of individual subroutines/functions or modules), code development is risky, as it is easy to introduce errors. However, introducing unit tests is often extremely difficult, because the code contains many interdependencies. The result is that changes can not be localised in the codebase. We have developed a new methodology (soon to be published) which allows an incremental refactoring of Fortran code which is written in this problematic style. The methodology should be portable to other 'legacy' programming languages, and we anticipate that this will be especially useful for what we are calling "actively-developed legacy code", which is ubiquitous in scientific research. The ultimate benefit is that it will allow non-specialist programmers to contribute to these high-impact scientific software projects, which have previously been used and developed almost exclusively by the academic scientists who "own" the codebase. |
| Exploitation Route | We expect that the UK computational atomic, molecular, and optical (AMO) physics community will adopt the guidance and practices developed during this project. The overarching goal of this project is to enable the next 50 years of scientific software development in the UK, and this contribution is central to that aim. A large part of this is to move away from the "hero developer" approach to scientific software development, where individual scientists hold a huge amount of the information necessary for understanding, using and developing their software "in their heads". The guidance, tools and practices for incremental refactoring of global state that we have developed will be instrumental in this effort. Many code bases in historically important areas of computational science may benefit from these techniques, especially those which use legacy languages like Fortran or Cobol. |
| Sectors | Aerospace Defence and Marine Energy Financial Services and Management Consultancy Other |
| Title | Atomic partial wave meter by attosecond coincidence metrology |
| Description | all the raw data for the main figures of our literature "Atomic partial wave meter by attosecond coincidence metrology" |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | Data led to the publication of one associated paper, with one further paper in production, and a continued collaboration with an experimental group |
| URL | https://zenodo.org/record/6925094 |
| Title | Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations DATA & WORKFLOW |
| Description | This dataset contains the necessary atomic structure and input files to use the R-Matrix with Time-dependence code suite (open source and freely available) to replicate the results presented in "Triple-resolution of spectral phases via semi-relativistic ab-initio RABBITT simulations". Additionally, the output photoelectron momentum spectra data output from the RMT simulations are provided, to allow replication of the post-processing and spectral phase extraction processes in the absence of access to a large HPC cluster. Finally, a link is provided to a git repository hosted on gitlab.com where post-processing, spectral phase extraction, and visualisation tools are available to operate on these momentum spectra, and an interactive example is provided via a webhosted (via mybinder) Python Jupyter notebook. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | Paper published in Physical Review A (https://journals.aps.org/pra/abstract/10.1103/PhysRevA.108.023112) |
| URL | https://zenodo.org/record/7148018 |
| Title | lhutcheson/ATAS_xenon: |
| Description | Data and scripts for paper entitled: Core-resonance line-shape analysis of atoms undergoing strong-field ionization. Removed redundant scripts. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | Data led to the publication of an associated paper, and further collaborative work with an experimental group |
| URL | https://zenodo.org/record/6683951 |
| Title | lhutcheson/intensity_averaging: Update |
| Description | This release removes a bug in the 'full method' for intensity averaging. Also adds functionality for calculating an intensity average using the length form of the dipole expectation value. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| Impact | Paper published in J Phys B (https://iopscience.iop.org/article/10.1088/1361-6455/acda6f/meta) and another two using the technique in Phys Rev A (https://journals.aps.org/pra/abstract/10.1103/PhysRevA.108.063105) and J Phys B (https://iopscience.iop.org/article/10.1088/1361-6455/ac9872/meta) |
| URL | https://zenodo.org/record/7886420 |
| Description | AMOSgateway |
| Organisation | Autonomous University of Madrid |
| Country | Spain |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Curtin University |
| Country | Australia |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Drake University |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Indiana University Bloomington |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Kennesaw State University |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Ludwig Maximilian University of Munich (LMU Munich) |
| Country | Germany |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | National Institute of Standards & Technology (NIST) |
| Country | United States |
| Sector | Public |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Open University |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | Rollins College |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Description | AMOSgateway |
| Organisation | University of British Columbia |
| Country | Canada |
| Sector | Academic/University |
| PI Contribution | Provision of data and software for use on the gateway platform, and input to funding applications and reports. |
| Collaborator Contribution | Maintenance, development and promotion of the gateway, the software and its scientific output. |
| Impact | None yet |
| Start Year | 2021 |
| Title | RMT: R-matrix with time-dependence |
| Description | RMT is a program which solves the time-dependent Schrödinger equation for general, multielectron atoms, ions and molecules interacting with laser light. As such it can be used to model ionization (single-photon, multiphoton and strong-field), recollision (high-harmonic generation, strong-field rescattering) and, more generally, absorption or scattering processes with a full account of the multielectron correlation effects in a time-dependent manner. Calculations can be performed for targets interacting with ultrashort, intense laser pulses of long wavelength and arbitrary polarization. Calculations for atoms can optionally include the Breit-Pauli correction terms for the description of relativistic (in particular, spin-orbit) effects. |
| Type Of Technology | Software |
| Year Produced | 2024 |
| Open Source License? | Yes |
| Impact | Many papers and data sets have been produced using calculations from RMT |
| URL | https://www.sciencedirect.com/science/article/abs/pii/S0010465519303856 |
| Description | Contributed Talk at Quantum Battles in Attoscience conference at University College London, June 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | PhD student, Lynda Hutcheson gave a contributed talk entitled "Resonance Analysis of Strong Field Ionisation" at the Quantum Battles in Attoscience conference at University College London. As well as the ~60 attendees at the conference, the youtube video has been viewed more than 100 times. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://youtu.be/8drdmfrN9uA?si=eT6UJZt5VpVBlrYn&t=23 |
| Description | Invited Talk at Quantum Battles in Attoscience at University College London, June 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Hugo van der Hart delivered an Invited talk entitled "Ultra-fast atomic dynamics using R-matrix with time dependence" at the Quantum Battles in Attoscience conference at University College London. As well as the ~60 attendees, the youtube video of the talk has been viewed nearly 200 times. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://youtu.be/Sw-wU1gd84M?si=AB4qS2KmpphAZtDq&t=12191 |
| Description | Panel on Sustainable Scientific Software Development at Quantum Battles Conference, UCL 2023 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A panel at the 2023 Quantum Battles in Attoscience conference at University College London introduced and explored sustainable scientific software development and Research Software Engineering. The panel was attended by the 40 in-person conference delegates- comprising leading academics, postgraduate and postdoctoral researchers in the field of Attosecond Science- and 20 or so "remote" delegates who watched the event live. The youtube video of the panel has been viewed 125 times. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.youtube.com/watch?v=8drdmfrN9uA&t=3393s |
| Description | Poster Presentation at the ARCHER celebration of Science Event, Edinburgh 2024 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | PhD student Sean Marshallsay presented a poster entitled "Unravelling Attosecond Dynamics With RMT: A General Approach To Ultrafast Atomic Simulations" to the ARCHER2 "celebration of science event" in Edinburgh in March 2024. Collaborator Dr. Martin Plummer (STFC) also presented a poster entitled "Multi-Layered MPI parallelisation for the R-matrix with time-dependence code". |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.archer2.ac.uk/community/events/celebration-of-science-2024 |
| Description | Presentation at ICPEAC conference in Ottawa |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Lynda Hutcheson (PhD student at Queen's University Belfast) gave an invited talk at the International Conference on Photonic, Electronic and Atomic Collisions in Ottawa, Canada on July 26th, 2023. The talk was entitled Core-resonance line-shape analysis of atoms undergoing strong-field ionization. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://icpeac2023.ca/program/special_reports/ |
| Description | Quantum Battles in Attoscience, University College London, June 2023 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | In June 2023 we organised and hosted the conference "Quantum Battles in Attoscience", exploring areas of conflict in attosecond physics. This is the second of our "Quantum Battles" conferences, following an online event in 2020, and the innovative format represents a new approach to academic debate (https://doi.org/10.1088/2058-7058/33/10/21) in that (briefly) 1. The main sessions of the conference were not straightforward presentations, but "battles"- a structured debate and discussion between 4-6 researchers about a topic of controversy. 2. The participants in these debates were early career researchers, not established leaders. The conference was attended by 50 in-person attendees and several more who watched the live-streamed sessions. The videos of sessions uploaded to youtube have amassed hundreds of views. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://quantumbattles.com |
| Description | Seminar at Max Planck Institute for Nuclear Physics, Heidelberg |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | PhD student Lynda Hutcheson gave a seminar at the Max Planck Institute for Nuclear Physics in Heidelberg entitled "Bridging the gap between Computational AMO Physics and Attoscience Experiment". This presentation formed the basis for an ongoing collaborative (theory + experiment) project which has produced two papers so far. |
| Year(s) Of Engagement Activity | 2022 |
| Description | Special Report at the 7th International Symposium on Intense Field, Short Wavelength Atomic and Molecular Processes, Québéc, Canada |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | PhD student Lynda Hutcheson gave a special report entitled "Core-resonance line-shape analysis of atoms undergoing strong-field ionization" to the 7th International Symposium on Intense Field, Short Wavelength Atomic and Molecular Processes, in Québéc, Canada in July 2023. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.iswamp2023.ca/program/detailed-program/ |
| Description | Workshop on Software Carpentry |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | Around 25 postgraduate students attended a three-day training workshop exploring sustainable software development practice. The attendees learned how to use modern software development tools and practices which they have subsequently used to support their research, which is mostly in the physical sciences. |
| Year(s) Of Engagement Activity | 2022 |
| Description | Workshop on Software Carpentry |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Postgraduate students |
| Results and Impact | Around 45 postgraduate students, three academics and an undergraduate student attended a three-day training workshop exploring sustainable software development practice. The attendees learned how to use modern software development tools and practices which they have subsequently used to support their research, which is mostly in the physical sciences. |
| Year(s) Of Engagement Activity | 2023 |