CCP on Computational Magnetism

Lead Research Organisation: STFC - Laboratories
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.

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.

Publications

10 25 50
 
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.ccp-mag.ac.uk/
 
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 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 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 rare earth materials when compared with what is available for d-electron based materials. The workshop aimed to merge and enhance insights from the different computational approaches currently under development for the study of magnetic order and magnetic excitations. The predictions of the simulations and possible further improvements of the existing computational methodologies to f-electron systems were debated by the computational materials modellers and experts in both experimental and applied magnetism.
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 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