Supporting research communities with large-scale DFT in the next decade and beyond
Lead Research Organisation:
University of Warwick
Department Name: Physics
Abstract
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Organisations
| Description | The portion of this project at Warwick involved implementing the ability to better simulate systems with spin polarisation: we enabled the local orbitals describing the electronic structure to exhibit "spin polarisation", that is to say they could be represented by different functions for "up" and "down" spins: this improved fidelity of energies and forces in systems with strong magnetic behaviour such as ferromagnetism. Example applications include ferromagnetic 2D materials such as CrI3. |
| Exploitation Route | The ONETEP software is a community project with a license enabling free academic use by numerous groups around the world. |
| Sectors | Chemicals Electronics Energy Manufacturing including Industrial Biotechology |
| URL | http://www.onetep.org |
| Description | ONETEP Masterclass 2023 |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Impact | Increased uptake and confident use of the EPSRC-supported ONETEP code across different UK and international (e.g. EU, Africa) simulation-based projects. |
| URL | https://onetep.org/news/onetep-masterclass-2023/ |
| Description | ONETEP Rutherford Appleton Laboratory training 2023 |
| Geographic Reach | National |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Impact | Increased uptake of the ONETEP code across STFC facilities and ensuing use in different follow-up research activities funded by STFC (e.g. STFC's Ada Lovelace Centre) |
| URL | https://onetep.org/news/onetep-training-at-ral-on-13-1-2023/ |
| Title | Improvements to Spectral Function Unfolding Code in ONETEP LS-DFT package |
| Description | As part of work in this project, we dramatically improved the capabilities of ONETEP in terms of simulated ARPES spectroscopy. The routines for Spectral Function Unfolding were re-written and accelerated many-fold (frequently over 10x faster). This has made them usable in new ways such as for taking constant energy maps across the whole Brillouin zone. |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2022 |
| Provided To Others? | Yes |
| Impact | Further papers using SFU by other groups (eg O'Regan group) |
| URL | http://www.onetep.org |
| Title | ONETEP linear-scaling DFT code |
| Description | Linear-scaling density-functional theory code for understanding and predicting the properties of materials from first-principles quantum mechanics. |
| Type Of Technology | Software |
| Year Produced | 2024 |
| Open Source License? | Yes |
| Impact | ONETEP is continually developed and new, updated versions are released on an annual basis. The developments associated with this grant were released during the period of the grant, between 2020 and 2025. It is one of the leading codes of its kind in the world and unique in being sold commercially: in 2004 it was adopted by Accelrys (now Dassault Systemes BIOVIA), a leading scientific software company, and has been one of the flagship products within the Materials Studio suite of software since 2008. An inexpensive academic license is also available worldwide direct from Cambridge Enterprise Ltd. Total revenue from ONETEP to date exceeds £3M from over 200 organisations worldwide. The current projects have added extensive new functionality in the area of theoretical spectroscopy, leading to the ability to describe the angle resolved photoemission spectrum of systems such as 2D material heterostructures, and much more accurate treatments of spin-polarised systems. |
| URL | http://www.onetep.org |
| Title | ONETEP within Materials Studio 2024 |
| Description | An updated version of ONETEP within Dassault Systemes BIOVIA's Materials Studio 2024 release. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Impact | Through this release the most recent developments in ONETEP have been made available to the many industrial customers of Dassault Systemes BIOVIA. It is also worth noting that ONETEP is also available to academics free of charge. |
| URL | https://www.3ds.com/assets/invest/2024-02/whatsnew-biovia-materials-studio-2024.pdf |
| Title | onetep |
| Description | onetep is linear scaling density functional theory code. under a commercial license free to use for academics |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Impact | modernise the building system, moving to CMake a cross os building system. adding testing infrastructure and automatic documentation generation. |
| URL | https://onetep.org/ |
| Description | CoSeC Conference 2023 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Explore CoSeC, the communities it supports, the people who, together comprise 'CoSeC' and the wide range of technical, computational expertise and support they provide |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.scd.stfc.ac.uk/Pages/CoSeC-Conference-2023.aspx |
| Description | Electronic Structure Software Development: Advancing the Modular Paradigm |
| 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 | Shared computational libraries that provide key functionality are now firmly established parts of the electronic structure software ecosystem (examples [1-8] include libxc, ELPA, Wannier90, spglib, the ELSI infrastructure with several solvers, NTPoly, DFTB+, which can be used as a library, other libraries found in the CECAM Electronic Structure Library, and many others). As electronic structure methods and codes diversify and mature, the development of libraries strengthens collaborations and avoids reimplementing (sometimes reinventing) the same methods in the context of a different, monolithic code. Over the years, a modular paradigm has emerged in which central pieces can be shared and reused between different projects. Many efforts carried out so far have focused on making this paradigm successful and sustainable, by building robust software components with stable interfaces, offering the best possible performance on a broad range of hardware architectures, and sharing development practices between developers with sometimes very different backgrounds. Among the most important ongoing challenges are (1) training and educating new developers to take advantage of existing developments where that is appropriate and (2) continuously evolving library software to be useful, current, and usable by end users in often complex environments like HPC systems. The scientific reach of electronic structure theory continues to expand rapidly, including by generalisation of high-throughput calculations, creation of complex workflows, and rapid growth of data-driven methods and machine learning. All these developments now attract participants beyond academia. On the computational side, the involvement of industrial partners - e.g. NVidia, Intel, NEC, AMD - is growing steadily, bringing feedback and insights from engineers. Globally, several key collaborative efforts develop shared software, including the MaX and NOMAD Centers of Excellence (CoE), the UK ExCALIBUR exascale project (https://excalibur.ac.uk/), the Swiss THEOS and MARVEL projects, the U.S. based Molecular Sciences Software Institute, DoE's Exascale initiative, or DoE funded centers such as MiCCOM (http://miccom-center.org/). Connections with other communities, like quantum chemistry, are getting stronger because of shared needs, as illustrated by the TREX CoE (https://trex-coe.eu/). The Swiss Scientific Computing Center (CSCS), the U.K.'s Daresbury Laboratory, and many other individual institutions likewise act as lighthouses for shared developments within the broad electronic structure software ecosystem. The CECAM Electronic Structure Library (ESL) initiative (https://esl.cecam.org) is a key venue that connects developers from electronic structure codes across the community (contributors represent, e.g., Siesta, BigDFT, DFTB+, Quantum Espresso, Octopus, FHI-aims, and several others). It provides a space for coordination between developers, new library developments and enhancements of existing libraries, as well as interaction with the broader ecosystem of library developments for electronic structure theory. Especially through its workshops, the ESL also acts as a venue that brings together developers across the many broader centers and collaborative efforts (see above) providing a common ground to exchange information and coordinate developments. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.cecam.org/workshop-details/electronic-structure-software-development-advancing-the-modul... |
| Description | ONETEP Masterclass (22-24/08/2023 and 4-6/09/2024) |
| 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 | The aim of the ONETEP Masterclass is to train participants to apply the ONETEP code on their own specific problems of interest. Each participant is allocated 1 or 2 tutors to help them set up and run calculations on their particular systems. Introductory lectures and lectures on some of the functionalities of the code are also delivered. The target audiences for this training workshop are new users from academia, industry, and STFC and EPSRC facilities. The Masterclass was run in March 2023 and in September 2024. |
| Year(s) Of Engagement Activity | 2023,2024 |
| URL | https://onetep.org/news-events/workshops/ |