CCP on Computational Magnetism
Lead Research Organisation:
Science and Technology Facilities Council
Department Name: Scientific Computing Department
Abstract
CCP-mag is a newly proposed Collaborative Computational Project, which brings together UK researchers in the field of magnetism. Magnetic phenomena are technologically highly relevant, and have applications, ranging from magnetic storage in computers, over strong permanent magnets, as used in wind driven generators, to magnetic cooling devices, which could replace current refrigerators by more energy efficient ones, or magnetic sensors.
A full understanding of these complex phenomena, which could lead to the development of novel materials, requires a simultaneous understanding of different aspects of magnetism, starting from the microscopic, quantum mechanic phenomena, giving rise to magnetism in the first place, to geometrical effects of electromagnetism, which are relevant at larger length scales. The UK already has very strong groups, working on different facets of magnetism and using different techniques to study magnetic phenomena.
The main emphasis of this CCP-mag network is on a multi-scale description of magnetic materials, and on methods and codes used by experimentalists to analyse and interpret their measurements. The aim is to combine the present expertise, and bring the groups together to tackle the complex phenomena simultaneously on different length scales. To this end, we will interface the existing codes, such that they can exchange data in an easy way, to provide new ways of calculations, which previously would be very difficult to perform.
A full understanding of these complex phenomena, which could lead to the development of novel materials, requires a simultaneous understanding of different aspects of magnetism, starting from the microscopic, quantum mechanic phenomena, giving rise to magnetism in the first place, to geometrical effects of electromagnetism, which are relevant at larger length scales. The UK already has very strong groups, working on different facets of magnetism and using different techniques to study magnetic phenomena.
The main emphasis of this CCP-mag network is on a multi-scale description of magnetic materials, and on methods and codes used by experimentalists to analyse and interpret their measurements. The aim is to combine the present expertise, and bring the groups together to tackle the complex phenomena simultaneously on different length scales. To this end, we will interface the existing codes, such that they can exchange data in an easy way, to provide new ways of calculations, which previously would be very difficult to perform.
Planned Impact
The new CCP on Computational Magnetism will have long lasting impact on groups beyond the immediate academic community. Magnetic phenomena and materials are crucial to a wide range of technologies and accelerated development of these technologies will have a far reaching impact on society through improved energy efficient power generation and transportation, magnetic data storage and improved medical diagnostics and cancer treatments.
Whilst modelling plays an increasingly important role in the manufacturing process, it is so far at the macroscopic scale that its impact is most clearly felt. Joining the different scales from atomistic, over mesoscale to device size remains as yet a distant objective. Creating state of the art computational tools to understand materials at all levels (from the microscopic, quantum-mechanical description up to large scale effects) will therefore result in a new paradigm for materials science. The novel CCP will bring together communities with expertise in all areas of magnetism, and pooling these capabilities will lead to the development of a truly multi-scale software solution that can be applied in a bottom up approach to developing and designing functional magnetic materials.
Being able to accurately simulate magnetic materials will lead to savings in the manufacturing process of devices, as it can dramatically speed up the design process, eliminating many trial and error experiments. The activities of the CCP-mag consortium will directly engage with industrial researchers developing new magnetic devices and materials, promoting the use of new state of the art methods and software to accelerate the development of next generation products with improved performance and energy efficiency. Networking events and conference attendance will target greater industrial engagement of academic research and collaboration with the developers of simulation software, providing a direct route for knowledge transfer. Wider collaboration with industry will feed directly into the development of new software features and capabilities of direct relevance to future technologies. CCP-mag training activities will directly contribute to wider knowledge of state of the art magnetic simulation methods among graduate students and researchers in the UK. Some of these researchers will move to industry bringing specialist knowledge of magnetic simulation tools and methods enabling accelerated development of new products and magnetic devices.
Whilst modelling plays an increasingly important role in the manufacturing process, it is so far at the macroscopic scale that its impact is most clearly felt. Joining the different scales from atomistic, over mesoscale to device size remains as yet a distant objective. Creating state of the art computational tools to understand materials at all levels (from the microscopic, quantum-mechanical description up to large scale effects) will therefore result in a new paradigm for materials science. The novel CCP will bring together communities with expertise in all areas of magnetism, and pooling these capabilities will lead to the development of a truly multi-scale software solution that can be applied in a bottom up approach to developing and designing functional magnetic materials.
Being able to accurately simulate magnetic materials will lead to savings in the manufacturing process of devices, as it can dramatically speed up the design process, eliminating many trial and error experiments. The activities of the CCP-mag consortium will directly engage with industrial researchers developing new magnetic devices and materials, promoting the use of new state of the art methods and software to accelerate the development of next generation products with improved performance and energy efficiency. Networking events and conference attendance will target greater industrial engagement of academic research and collaboration with the developers of simulation software, providing a direct route for knowledge transfer. Wider collaboration with industry will feed directly into the development of new software features and capabilities of direct relevance to future technologies. CCP-mag training activities will directly contribute to wider knowledge of state of the art magnetic simulation methods among graduate students and researchers in the UK. Some of these researchers will move to industry bringing specialist knowledge of magnetic simulation tools and methods enabling accelerated development of new products and magnetic devices.
Publications
Ghiringhelli L
(2017)
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
in npj Computational Materials
Petit L
(2015)
Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment.
in Physical review letters
Oliveira MJT
(2020)
The CECAM electronic structure library and the modular software development paradigm.
in The Journal of chemical physics
Description | Several workshops and conference sessions have been organised to introduce and inform researchers about computational magnetism techniques. Collaboration between the different areas within the research area are being strengthened. Work has been carried out on the development of the data interface standard, for which we will adopt the ESCDF standard and library. M.Lueders (STFC) collaborated with the NOMAD consortium and co-authored the following paper: L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler, "Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats" npj Computational Materials 3, 46 (2017). doi:10.1038/s41524-017-0048-5 |
Exploitation Route | By use of the software and support provided by workshops and conferences and the development of the data interface standard. |
Sectors | Digital/Communication/Information Technologies (including Software) Education Energy Manufacturing including Industrial Biotechology |
URL | https://www.scd.stfc.ac.uk/Pages/CCP-Mag.aspx |
Description | The Collaborative Computational Project on Computational Magnetism formed a network of researchers from both academia and industry from which thriving collaborations were both enhanced and initiated. It ran training events for early career researchers and initiated the session on computation and theory which is a part of the annual magnetism meeting run by the Institute of Physics https://iop.eventsair.com/magnetism2024/programme open to the whole UK magnetism community. Members of the network continue to be actively involved in the annual European School on Magnetism (https://magnetism.eu/3-esm.htm) which in 2024 will be held at the University of York, (https://magnetism.eu/252-2024-school.htm). |
First Year Of Impact | 2017 |
Sector | Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Manufacturing, including Industrial Biotechology,Other |
Impact Types | Economic |
Description | 2016 IoP Magnetism Winter School(computational workshop) |
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 | Introduction to VAMPIRE; open source software simulation package for atomistic simulation of magnetic materials. This was part of the "Postgraduate Magnetism Techniques Workshop December 2016" |
Year(s) Of Engagement Activity | 2016 |
URL | https://www.ccp-mag.ac.uk/?q=node/28 |
Description | Computational magnetism session at IoP Magnetism Conference 2016 |
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 | Computational magnetism session partly organised by CCP-mag at IoP Magnetism Conference in Sheffield, 4-5 April 2016. 1 invited talk and 9 contributed talks. |
Year(s) Of Engagement Activity | 2016 |
URL | http://magnetism2016.iopconfs.org/IOP/media/uploaded/EVIOP/event_746/Final_programme.pdf |
Description | Computational magnetism session at IoP Magnetism Conference 2017 |
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 | Computational magnetism session partly organised by CCP-mag at IoP Magnetism Conference in York, 3-4 April 2017. 2 invited talks and 6 contributed talks. |
Year(s) Of Engagement Activity | 2017 |
URL | http://magnetism2017.iopconfs.org/Home |
Description | Computational magnetism session at IoP Magnetism Conference 2018 |
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 | Computational magnetism session partly organised by CCP-mag at IoP Magnetism Conference in Manchester, 9-10 April 2018. 2 invited talks and 6 contributed talks. |
Year(s) Of Engagement Activity | 2018 |
URL | http://magnetism2018.iopconfs.org/Home |
Description | Computational magnetism session at IoP Magnetism Conference 2019 |
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 | Computational magnetism session partly organised by CCP-mag at IoP Magnetism Conference in Leeds, 8-9 April 2019. 2 invited talks and 6 contributed talks. |
Year(s) Of Engagement Activity | 2019 |
URL | http://magnetism2019.iopconfs.org/Home |
Description | Computational magnetism session at TEMM2016 |
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 | A session on computational magnetism comprising 4 invited speakers was organised at the Theoretical and Experimental Magnetism Meeting at Rutherford Appleton Laboratory, 16-17 June 2016. |
Year(s) Of Engagement Activity | 2016 |
URL | https://www.royalholloway.ac.uk/cmt/temm/temm2016.aspx |
Description | Green Functions in Condensed Matter Physics school |
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 | Les Houches - WE Heraeus school of Physics: The Green's function approach to multiple scattering theory in electronic structure and spectroscopies, 30 August-10 Sept.2021 (postponed from 2020). The purpose of this school was to provide the attendees an overall view of Green's function multiple scattering methods in electronic structure and spectroscopies. This fundamental and very fast growing emergent technique is actively used in various fields of physics. During the school, leading experts in the field presented the mathematical foundations of scattering theory, the basics of multiple scattering in the Green's function and T-matrix approach, and applications. Recent applications focussed on electronic structure and modelling of spectroscopies. This school allowed early stage researchers to gain overview on multiple scattering techniques and its possible application in their particular field of interest in condensed matter. The number of attendees was 70. This school was addressed to PhD students and post-docs in priority, but junior and senior academics were also welcome. During the school, all early stage researchers had the opportunity to present their current research in form of posters. |
Year(s) Of Engagement Activity | 2021 |
URL | https://www.ebert.cup.uni-muenchen.de/kkr/summer_school_2020_des_houches/home |
Description | Hands-on tutorial to use DFT Green function software to calculate alloy properties |
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 | The first Psi-k GreenALM hands-on tutorial took place from Oct. 11-14, 2021, in virtual form. GreenALM (Green's functions based Alloy Modelling) is a software toolkit based on density functional theory using a Green's functions approach developed at Materials Center Leoben (MCL). It is especially efficient and versatile for the calculation of chemically and magnetically complex alloys, including random multicomponent alloys and paramagnetic systems. This tutorial combined lectures by outstanding scientists in the fields of density functional theory (DFT), alloy theory and materials simulation with introductions to the features of the GreenALM code and hands-on sessions about calculations of alloy properties. |
Year(s) Of Engagement Activity | 2021 |
URL | https://greenalmtutorial.mcl.at/ |
Description | IoP Magnetism Winter School(computational workshop) |
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 | Introduction to VAMPIRE; open source software simulation package for atomistic simulation of magnetic materials. This was part of the "Postgraduate Magnetism Techniques Workshop December 2015" |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.iop.org/activity/groups/subject/mag/calendar/index.html#/?i=2 |
Description | KKR Hands-On Course |
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 | The SPR-KKR Hands On course took place Daresbury Laboratory, 14-17 November 2016. The aim of the course was to introduce theoreticians as well as experimentalists to the KKR bandstructure method and its use to calculate various electronic and magnetic properties of magnetic solids (see also the ?k highlight http://psi-k.net/download/highlights/Highlight_97.pdf). |
Year(s) Of Engagement Activity | 2016 |
URL | https://www.ccp-mag.ac.uk/?q=node/26 |
Description | Lecture at 2020 European School of Magnetism |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | The contingency measures induced by the pandemic provided an opportunity to trial an e-ESM, an online higher-education Magnetism event. The 2020 e-ESM focused on Fundamentals of Magnetism, part of the Series of the European School on Magnetism. It took place from Monday 28th Sep to Friday 2nd Oct 2020. Like previous on-site editions of ESM, the 2020 School aimed at providing a thorough understanding of magnetism based on a broad series of fundamental lectures, while offering the latest insights into up-to-date aspects of magnetism. This first online ESM has a duration shorter than an on-site ESM (five working days instead of ten), and hosts 70 young scientists instead of 100. Time is shared between academic lectures, question sessions, poster presentations, and project work in small teams. The attendees benefit from prominent scientists active in today's research, organized in a dual team of lecturers, and mentors available to the attendees while conducting the collaborative activities. e-ESM is addressed at young scientists, mainly PhD students and post-docs, both experimentalists and theoreticians. The school is an opportunity for young scientists from various fields to work cooperatively, share their expertise and build a network. |
Year(s) Of Engagement Activity | 2020 |
URL | http://magnetism.eu/135-2020-school.htm |
Description | Lecture at European School of Magnetism "Condensed Matter Magnetism : bulk meets nano" |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Like previous editions of ESM, the 2017 School aimed at providing a thorough understanding of magnetism based on a broad series of fundamental lectures, while offering the latest insights into up-to-date aspects of magnetism with lectures focusing on a special topic. The topic covered in 2017 wasmodern aspects overlapping condensed matter in bulk materials on one side, and nanomagnetism/spintronics on the other side. This covered a wide range of fundamental phenomena deeply rooted in condensed matter physics, and opportunities for applications. The detailed topics covered were: basic concepts, magnetism in matter, tools, magnetization textures and dynamics, materials and effects, industry perspectives. The School was an opportunity for young scientists from the two fields, to meet, share their expertise and network. I was one of the organisers and gave a lecture on spin-orbit coupling and magnetic anisotropy. |
Year(s) Of Engagement Activity | 2017 |
URL | http://magnetism.eu/69-program.htm |
Description | Magnetism workshop(Chester) |
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 | Adaptive magnetic materials, such as magnetic shape memory alloys or magneto-caloric intermetallics are characterized by the changes in structural and magnetic properties when subjected to an external influence. The goal of this workshop was focussed on the understanding of magnetic materials beyond the ground state, and their response to external stimuli. In particular, the aim was to build solutions that will bridge the current gap in our fundamental understanding of the magnetic states of |
Year(s) Of Engagement Activity | 2015 |
URL | https://eventbooking.stfc.ac.uk/news-events/ab-initio-modelling-workshop |
Description | Participation in first Sir Henry Royce Institute workshop |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Industry/Business |
Results and Impact | Event aimed to bring together the UK's leading experts in key areas of advanced materials research. M.Lueders attended on behalf of CCP-mag to highlight advances in computational magnetism. |
Year(s) Of Engagement Activity | 2016 |
URL | http://www.royce.ac.uk/hundreds-gather-for-sir-henry-royce-workshop/ |
Description | SPR-KKR Hands-On Course on magnetism and spectroscopy |
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 | The SPR-KKR Hands On course took place STFC Daresbury Laboratory, 22-25 November 2021 organised by CECAM. The aim of the course was to introduce theoreticians as well as experimentalists to the KKR bandstructure method and its use to calculate various electronic and magnetic properties of magnetic solids (course postponed from 2020). |
Year(s) Of Engagement Activity | 2021 |
URL | https://www.cecam.org/workshop-details/62 |
Description | Workshop on atomistic modelling of magnetic properties (VAMPIRE software) |
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 | Workshop on VAMPIRE; open source software simulation package for atomistic simulation of magnetic materials. The workshop was targetted at scientists and engineers wishing to study magnetic materials and devices at the atomistic level. The workshop covered the basic and advanced features of the VAMPIRE code which can be used to study a wide range of magnetic materials and phenomena, from zero temperature ground states, equilibrium properties and magnetization dynamics. |
Year(s) Of Engagement Activity | 2017 |
URL | http://vampire.york.ac.uk/workshop/ |
Description | Workshop on "Ab-initio Spin Modelling" |
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 purpose of the Workshop was to promote discussion on, and work towards a consensus on, some open questions in ab initio spin modelling: |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.cecam.org/workshop-1549.html |