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Ab initio methods: neutrons and X-rays for quantum matter research: a tutorial workshop - Qmat theme


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.

  • 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

    Speakers from meeting participants

    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 – dinner

    18 September

    09.00 – 09:40 — Resonant Inelastic X-ray Scattering (RIXS)

    09:50 – 10:30 — Angle-Resolved Photoemission Spectroscopy (ARPES)

    Speaker to be confirmed

    10.30 – 11:00 — Coffee

    11.00 – 12.15 — RIXS and/or ARPES case studies, and discussion

    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

    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

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