Title: Ab initio methods: neutrons and X-rays for quantum matter research: a tutorial workshop
When: 17-19 September, 2025
Where: LINXS, The Loop, Rydbergs torg 4, Lund
Organiser: Qmat theme
About the event
The workshop aims to have a number of tutorial-style presentations from theorists and experimentalists within the theme, so that each group gets a better understanding of what the others’ methodologies can and cannot do. It will include an overview of the techniques, their strengths and weaknesses, their relevance particularly to quantum materials, which will be illustrated with some case studies.
The goals are to establish a common understanding that enables a productive discussion between theorists and experimentalists, to enable programmes of research to be designed in conjunction (rather than the conversation starting only after experiments have been performed), and to set the scene for a ‘Grand Challenges’ workshop that is intended to follow a few weeks later.
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The agenda is preliminary and subject to change.
17 September
09.00 – 09:40 — Inelastic Neutron Scattering, Part I
09:50 – 10:30 — Inelastic Neutron Scattering, Part II, Toby Perring (ISIS Facility, UK)
10.30 – 11:00 — Coffee
11.00 – 12.15 — INS and computation case studies, and discussion
Viviane Pecanha-Antonio - “Magnetic interactions in Nd2PdSi3 and the formation of skyrmion phases in centrosymmetric metals”
Grace Causer: - “Revealing nanoscale magnetic correlations in thin films with near-surface SANS”
12.15 – 13:15 — Lunch
13.15 – 13:55 — Introduction to DFT: “dos and don’ts”, and magnetism from DFT
14.05 – 14:45 — Calculating exchange constants, and beyond DFT: time-dependent DFT and DMFT,Thomas Olsen (DTU, Denmark)
14:45 – 15:15 — Coffee
15.15 – 17:30 — Hands-on tutorial using the GPAW code: Doing a DFT calculation and calculating exchange constants
Tutorial supervised by Thomas Olsen
18:30 – end (participants make their own dinner arrangements)
18 September
09.00 – 09:40 — Resonant Inelastic X-ray Scattering (RIXS), Anirudha Ghosh (MAX IV, Sweden)
09:50 – 10:30 — Angle-Resolved Photoemission Spectroscopy (ARPES), Craig Polley (MAX IV, Sweden)
10.30 – 11:00 — Coffee
11.00 – 12.15 — RIXS and/or ARPES case studies, and discussion
Anirudha Ghosh: - "RIXS on O2 molecule and application to battery research"
Craig Polley: - “ARPES case study: Identifying monolayer honeycomb SiC on TaC(111)”
12.15 – 13:15 — Lunch
13.15 – 13:55 — Introduction to atomistic spin dynamics and calculation of magnetic phase diagrams
14.05 – 14:45 — Calculation of static and dynamic structure factors; and calculating exchange constants, and magnon spectra with linear spin wave theory, Johan Hellsvik (KTH, Sweden)
14:45 – 15:15 — Coffee
15.15 – 17:30 — Hands-on tutorial using the UppASD code, modelling spin Hamiltonians.
Tutorial supervised by Johan Hellsvik
18:30 – Workshop dinner (optional for all participants)
19 September
09.00 – 10:30 — Speed talks: 5 minute presentations by participants, with discussion with the audience
10.30 – 11:00 — Coffee
11.00 – 12.00 — Speed talks and discussion
12.15 – 13:15 — Lunch and departure
CONTACT
For practical questions, please contact josefin.martell@linxs.lu.se
Organiser from the Theme: Toby Perring: toby.perring@stfc.ac.uk
Please note that for physical events, we have a no-show fee of 200 SEK to offset the cost of ordered food/refreshments etc.
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