Supporting research communities with large-scale DFT in the next decade and beyond
Lead Research Organisation:
Imperial College London
Department Name: Materials
Abstract
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Organisations
| Description | ONETEP is a world-leading UK-developed software package for calculations of the properties of materials and molecular systems on much larger scales, uniquely without loss of accuracy compared to traditional methods. In this project we have: (1) re-engineered the internal structure of the code to make it more sustainable for future development, using modern software engineering principles; (2) added new functionality to enable more accurate calculations on surfaces, interfaces, one and two-dimensional materials and metals (Brillouin zone sampling), and magnetic materials (spin-orbit coupling), to support the needs of materials sciences communities (3) developed an interface with QM/MM simulations to support the needs of life sciences communities (4) improved the GPU porting to enable the code to take best advantage of modern high-performance computing hardware; (5) moved the development of the code to GitHub, created a new website, and improved and expanded user documentation; (6) through the delivery of Masterclasses (2023, 2024), we engaged the wider community and helped users overcome barriers to use of the code; (7) made these developments available to academics for free via our academic licence route, and to industry via our commercial partner BIOVIA. |
| Exploitation Route | This project is a truly national effort, and our developments and training have been tailored to benefit as widely as possible our project partners and related stakeholders. CCP9 will derive significant benefits from our development of k-points sampling and spin-orbit coupling as a large proportion (~half) of its members work on crystalline systems with periodicity in one or more dimensions. Our developments and training address the high demand within the CCP9 community for such a method as the cost of including vacuum spacing in supercells for periodic models of surfaces (slabs) and nanowires can be prohibitive in standard DFT. CCPBioSim, who represent much of the UK biochemistry and biophysics computational simulations practitioners, benefit by using ONETEP as large-scale DFT has the ability to describe entire biomolecular entities as used in drug design and enzymatic processes, and the advantage of DFT is its high accuracy and transferability compared to the force fields that are typically used for such simulations. This is enabled by our interfacing ONETEP with ChemShell, one of the main tools for biomolecular hybrid QM/MM simulations and workflows. CCP5 also benefit using large-scale DFT for their applications to mitigate the limitations of force fields. Furthermore, large-scale DFT calculations with ONETEP can serve as a reliable reference for training the emerging machine-learning force fields such as MACE-MP-0 which promise DFT-level accuracy with orders of magnitude smaller computational effort. |
| Sectors | Aerospace Defence and Marine Chemicals Digital/Communication/Information Technologies (including Software) Electronics Energy Healthcare Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology |
| URL | http://www.onetep.org |
| Description | The significant performance improvements (more than 10 times faster) that have been achieved as part of this work have dramatically speeded up the time to solution for most applications of the ONETEP code, enabling users to perform faster simulations. These developments have also been made available in the commercial version of the code, which is marketed to companies via our commercial partner Dassault Systemes BIOVIA. The code is free for academics worldwide. |
| First Year Of Impact | 2024 |
| Sector | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| 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 Masterclass 2024 |
| Geographic Reach | National |
| Policy Influence Type | Influenced training of practitioners or researchers |
| URL | https://onetep.org/news/onetep-masterclass-2024/ |
| 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/ |
| Description | Cosec fellowship for Chengcheng Xiao (PDRA funded by this project) |
| Amount | £3,000 (GBP) |
| Organisation | Science and Technologies Facilities Council (STFC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2024 |
| End | 12/2025 |
| Title | ONETEP |
| Description | ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
| Type Of Technology | Software |
| Year Produced | 2024 |
| Impact | Ability to parse pseudopotentials in the widely used UPF format. This gives the code users access to high-quality pseudopotential databases, and enables comparisons with other software packages such as Quantum Espresso. Interoperability between norm-conserving UPF pseudopotentials and band structure unfolding with spin-orbit coupling has also been implemented, giving additional flexibility for those types of calculations. |
| URL | https://github.com/onetep-devel |
| Title | ONETEP |
| Description | ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Impact | Stress calculation and automated unit cell optimisation has been implemented. The stress tensor also enables performing simulations under specified external pressure conditions. In combination with the preexisting optimisation of the atomic positions, the new functionality enables the full optimisation of all geometrical parameters for a given material simulation under experimentally relevant pressure conditions in an automated way. |
| URL | https://github.com/onetep-devel |
| Title | ONETEP |
| Description | ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
| Type Of Technology | Software |
| Year Produced | 2025 |
| Impact | The first part of the reliable checkpointing work has been completed. This involved the development of a new container for simulation data, a new tool for automatically parsing and generating code for interacting with the new container, and code for generating a new XML output file which underpins the improved checkpointing strategy. |
| URL | https://github.com/onetep-devel |
| Title | ONETEP within BIOVIA Materials Studio 2025 |
| Description | An updated version of ONETEP within Dassault Systemes BIOVIA's Materials Studio 2025 release. |
| Type Of Technology | Software |
| Year Produced | 2025 |
| 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/support/documentation/resource-library/t102-2024-notification-regarding-biovia-m... |
| 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 | Industry engagement webinar (12/12/2023) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | The ONETEP code is commercially available to industry through our partnership with Dassault Systemes. In this webinar, members of the research team (Arash Mostofi, Chris-Kriton Skylaris, Jacek Dziedzic and Arihant Bhandari) provided an introduction to ONETEP, its capabilities, and its current and potential industrial applications to an international audience of Dassault customers. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://events.3ds.com/industrial-applications-using-onetep |
| Description | ONETEP Coding Retreat (8-9 July 2024) |
| 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 ONETEP Coding Retreat (8-9 July 2024) brought together ONETEP code developers from Imperial, Southampton, Warwick, Cambridge, Trinity College Dublin and STFC to work together towards the v7.2 release of the ONETEP code (September 2024). |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://onetep.org/news/onetep-academic-release-version-7-2-is-now-available/ |
| 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/ |
| Description | Talk at the Computing Insight UK (CIUK) conference (5-6 Dec 2024) by Chengcheng Xiao (PDRA funded on this project) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Invited talk entitled "Brillouin Zone Sampling in ONETEP" by Chengcheng Xiao (PDRA funded on this project) |
| Year(s) Of Engagement Activity | 2024 |
| Description | Talk at the German Physical Society (DPG) Annual Spring Meeting 2024 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Research presentation entitled "Brillouin Zone Sampling in ONETEP" delivered by Dr Chengcheng Xiao (PDRA funding on this project). |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.dpg-verhandlungen.de/year/2024/conference/berlin/part/o/session/10/contribution/9 |