The UK Car-Parrinello HEC Consortium
Lead Research Organisation:
University of York
Department Name: Physics
Abstract
Many modern technological advances are dependent upon either the development of new materials, or better control and understanding of existing materials. As materials' properties depend on their constituent nuclei and electrons, accurate modelling of their electronic structure is crucial. In principle, this should be straightforward, as the fundamental quantum mechanical equations governing their behaviour have been known for almost 100 years; however, solving these equations is extraordinarily hard. The key advance has been the development of high quality computer simulation methods for many-electron systems able to describe realistic materials, and the UK has been at the forefront of this new field since the very start. The UKCP HEC, focused on density functional theory methods, has played a fundamental part in this effort via both developing theories, software and algorithms, and exploiting these innovative tools in use cases relevant to a range of disciplines and industries.
UKCP also supports experimental communities, via computational training, RSE time and computer allocations on Tier-1 and Tier-2 HPC. The close interaction between DFT theorists, software developers and users drives innovation and expands simulation capabilities, as well as magnifying the impact of the work. The research proposed does not easily fit traditional categories of "physics", "chemistry" etc; instead, UKCP is a multidisciplinary consortium using a common theoretical foundation to advance many areas of materials-based science, with the potential for significant impact both in the short and long-term.
UKCP currently comprises 24 different nodes in physics, chemistry, materials science & engineering, with over 150 active researchers. Each node is a different University Department, represented by one key academic (a Co-I on the grant). This proposal provides computational support for a large body of research across UKCP (over £40M in already-awarded grants) with a substantial allocation of ARCHER2 and Tier-2 HPC resources plus Research Software Engineer (RSE) support. The RSE provides essential expert coding support for the principal UKCP codes (CASTEP, CONQUEST & ONETEP), develops new code features as required for some UKCP projects, and assists with training and supporting the UKCP codes' user-communities.
The innovations in this proposal enable the next generation of simulations and further widen our computational horizons. UKCP will develop new algorithms, workflows & theoretical methods to increase our simulation abilities, in terms of both new functionality and dramatically improved accuracy & speed. New algorithms include embedding machine learning methods into DFT to speed up calculations, and enabling treatment of large systems (bringing together the CASTEP & ONETEP codes into a single workflow and enabling DFT codes to be embedded in multiscale, multiphysics simulations). GPU ports and improved parallelism enable UKCP software to exploit current and future HPC architectures effectively & with greater energy efficiency. New functionality includes NMR spectroscopy with spin-orbit coupling, so the full periodic table can be studied with high accuracy, and advances in excited state modelling, including temperature and environmental effects.
These developments enable larger, more complex systems to be studied and will make significant impacts on many areas of future technology, including LED lighting, improved wear/corrosion resistance, next generation batteries, low power electronics & spintronics, improved energy-harvesting (thermoelectric) materials, new materials for carbon capture/storage and nanoparticles for water purification. There are also areas of fundamental research, to further our understanding of basic properties of matter, such as dynamics at molecule/metal interfaces, electron interactions in solid/liquid interfaces, quantum effects in biological processes, protein-ligand binding & high-pressure hydrogen phases
UKCP also supports experimental communities, via computational training, RSE time and computer allocations on Tier-1 and Tier-2 HPC. The close interaction between DFT theorists, software developers and users drives innovation and expands simulation capabilities, as well as magnifying the impact of the work. The research proposed does not easily fit traditional categories of "physics", "chemistry" etc; instead, UKCP is a multidisciplinary consortium using a common theoretical foundation to advance many areas of materials-based science, with the potential for significant impact both in the short and long-term.
UKCP currently comprises 24 different nodes in physics, chemistry, materials science & engineering, with over 150 active researchers. Each node is a different University Department, represented by one key academic (a Co-I on the grant). This proposal provides computational support for a large body of research across UKCP (over £40M in already-awarded grants) with a substantial allocation of ARCHER2 and Tier-2 HPC resources plus Research Software Engineer (RSE) support. The RSE provides essential expert coding support for the principal UKCP codes (CASTEP, CONQUEST & ONETEP), develops new code features as required for some UKCP projects, and assists with training and supporting the UKCP codes' user-communities.
The innovations in this proposal enable the next generation of simulations and further widen our computational horizons. UKCP will develop new algorithms, workflows & theoretical methods to increase our simulation abilities, in terms of both new functionality and dramatically improved accuracy & speed. New algorithms include embedding machine learning methods into DFT to speed up calculations, and enabling treatment of large systems (bringing together the CASTEP & ONETEP codes into a single workflow and enabling DFT codes to be embedded in multiscale, multiphysics simulations). GPU ports and improved parallelism enable UKCP software to exploit current and future HPC architectures effectively & with greater energy efficiency. New functionality includes NMR spectroscopy with spin-orbit coupling, so the full periodic table can be studied with high accuracy, and advances in excited state modelling, including temperature and environmental effects.
These developments enable larger, more complex systems to be studied and will make significant impacts on many areas of future technology, including LED lighting, improved wear/corrosion resistance, next generation batteries, low power electronics & spintronics, improved energy-harvesting (thermoelectric) materials, new materials for carbon capture/storage and nanoparticles for water purification. There are also areas of fundamental research, to further our understanding of basic properties of matter, such as dynamics at molecule/metal interfaces, electron interactions in solid/liquid interfaces, quantum effects in biological processes, protein-ligand binding & high-pressure hydrogen phases
Publications
Bhandary S
(2023)
Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces.
in ACS nano
Chen S
(2024)
Temperature effects in topological insulators of transition metal dichalcogenide monolayers
in Physical Review B
Gelžinyte E
(2023)
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
in Journal of Chemical Theory and Computation
Holland J
(2023)
A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12.
in The journal of physical chemistry letters
Kim S
(2024)
On the dynamical stability of copper-doped lead apatite
in npj Computational Materials
Kim S
(2023)
Microscopic theory of colour in lutetium hydride
Title | Data deposit accompanying Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields |
Description | Dataset accompanying the paper: "Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields". Contains the training sets curated during active learning as well as .xyz files used for creating the Figures. The paper highlights that the computational efficiency of ML force fields not only results in decreased computational costs for routine catalytic investigations but also facilitates more comprehensive exploration of catalytic pathways. Published in NPJ Computational Materials: https://www.nature.com/articles/s41524-023-01124-2 Formerly on Arxiv: https://arxiv.org/abs/2301.09931 |
Type Of Material | Database/Collection of data |
Year Produced | 2023 |
Provided To Others? | Yes |
URL | https://zenodo.org/record/8268725 |
Title | CASTEP 24 |
Description | CASTEP is a software package for predictive, quantum-mechanical simulations of materials and chemicals. It is based on density functional theory, and can simulate a wide range of materials proprieties including energetics, the structure at the atomic level, vibrational properties and electronic response properties. In particular, it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra. CASTEP version 24 included a new parallel data distribution, which significantly enhanced parallel scaling. |
Type Of Technology | Software |
Year Produced | 2023 |
Impact | CASTEP is used by around 1000 companies and research groups around the world. The key papers describing CASTEP are cited over 1100/year and CASTEP is cited in support of over 250 patents. CASTEP is available under a free-of-charge source-code licence to academia worldwide, and marketed commercially worldwide by Dassault Systemes. |
URL | http://www.castep.org |
Description | CASTEP Community Conference |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | The CASTEP Community Conference (formerly the CASTEP User Workshop) is an event specifically to support the international community of CASTEP users and developers. Typically over 50 people come from around the world, with a high-profile plenary address from an internationally-recognised scientist and several invited talks, plus a range of talks contributed directly by members of the community. Everyone is encouraged to bring a poster on a recent CASTEP-related project, and the friendly, collaborative atmosphere there promotes lively, informal debate. |
Year(s) Of Engagement Activity | 2023 |
URL | https://warwick.ac.uk/fac/sci/eng/castep-user-conference-2023 |
Description | CASTEP User Training Workshop |
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 | Around 60 people attend this week-long workshop, learning how to use the CASTEP computer program to understand, explain and predict the behaviour of materials. By the end of the workshop all attendees have performed advanced simulations such as NMR chemical shifts, EELS or Raman spectra. |
Year(s) Of Engagement Activity | 2018,2019,2022,2023 |
URL | http://www.castep.org/CASTEP/Workshop2022 |
Description | CIUK23 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Organised a breakout session at Computing Insights UK (CIUK) conference for all the projects under the ExCALIBUR exascale-readiness programme, to promoted knowledge exchange between the projects and the wider computational community. Organised a stall in the CIUK conference exhibition centre, including a rolling presentation of videos for computer simulations, flyers for each project, banners, project posters and an artistic centrepiece to draw visitors in and promote engagement. Delivered a talk for the PAX-HPC ExCALIBUR project. |
Year(s) Of Engagement Activity | 2023 |
URL | https://www.scd.stfc.ac.uk/Pages/CIUK2023.aspx |
Description | DiRAC AMD GPU Hackathon |
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 | Co-led a team at the DiRAC-organised AMD GPU hackathon, focused on porting the CASTEP materials modelling software to AMD GPUs. |
Year(s) Of Engagement Activity | 2024 |
URL | https://dirac.ac.uk/training_events/amd-pre-hackathon-training-getting-ready-for-mi300/ |