Edward Linscott @elinscott.github.io · 21/07/2026New preprint out overnight! 🎉 We show that DFT+U+V is — to first order in V/U — DFT+U acting on hybridized, density-dependent (!) projectors: +V doesn't add new physics so much as change where the +U correction is applied 🥸 with Alberto Carta and Nicola Marzari arxiv.org/abs/2607.18071 020
Edward Linscott @elinscott.github.io · 16/07/2026Don't sell NZ short; see e.g. the 2010 World Cup: - Spain humilated by Switzerland - NZ gloriously undefeated all tournament (Please don't ask what happened after the group stage) 110
Edward Linscott @elinscott.github.io · 12/06/2026P.S. Wish you came? All slides and lecture recordings are here indico.ictp.it/event/11146/... and the hands-on materials here github.com/marvel-nccr/...indico.ictp.itJoint ICTP MARVEL College: Materials simulations in the age of AI | (smr 4220) (01-12 June 2026) An ICTP Meeting Two-week intensive college on electronic-structure and atomistic simulations to understand, predict, and design the properties of materials. Foundational topics cover f... 000
Edward Linscott @elinscott.github.io · 12/06/2026Safe travels to everyone returning home, and good luck putting everything you've learned into practice! 100
Edward Linscott @elinscott.github.io · 12/06/2026Thanks to @ictp.bsky.social , @nccr-marvel.bsky.social @snsf.ch, and @cineca.bsky.social , whose support meant we had no registration fee and could offer fellowships covering accommodation, meals, and travel for 80 participants from developing countries, and partial fellowships for 40 more. 110
Edward Linscott @elinscott.github.io · 12/06/2026— as well as to all the lecturers and tutors for sharing their expertise, and to the on-the-ground ICTP support staff for making everything run smoothly. 100
Edward Linscott @elinscott.github.io · 12/06/2026The college was an enormous amount of work to organise and run, and a huge thanks goes to the rest of the team Marnik Bercx, Iurii Timrov, Nicola Colonna, Sara Bonella, Sandro Scandolo, @micheleceriotti.bsky.social , and Nicola Marzari 100
Edward Linscott @elinscott.github.io · 12/06/2026... lectures and hands-on sessions covering everything from elementary density functional theory to topology, GW, metadynamics, MLIPs, and, of course, Koopmans functionals! 100
Edward Linscott @elinscott.github.io · 12/06/2026What a fortnight! Today marks the end of the ICTP-MARVEL College on Materials Simulation in the Age of AI. Over the past two weeks, 200+ participants from 50+ countries were treated to... 210
Edward Linscott @elinscott.github.io · 24/11/2025During my fellowship, I'll be applying everything I've learned over the past 11 years to search for novel solar cell materials. I'm really looking forward to meeting all my new colleagues at #Canterbury and @macdiarmidinsti.bsky.social, and to contributing to #materialsscience innovation in 🇳🇿! 000
Edward Linscott @elinscott.github.io · 24/11/2025It's been over 11 years since I left NZ, which has simultaneously felt like an age and the blink of an eye. Many, many thanks to all my wonderful friends & colleagues (far too many to name here) from @cam.ac.uk 🇬🇧, EPFL 🇨🇭, and @psich.bsky.social 🇨🇭. Let me know if you fancy a holday/sabbatical in NZ 😉 100
Edward Linscott @elinscott.github.io · 24/11/2025Delighted to announce that I've been awarded a #Marsden Fast-Start grant and will be moving back to New Zealand 🇳🇿 to start a position in my hometown at the University of Canterbury! 242
Edward Linscott @elinscott.github.io · 17/11/2025Many thanks to her examiners Hannes Jónsson @haskoliislands.bsky.social , Ismaila Dabo, and Sara Bonella @cecamevents.bsky.social, and her co-supervisor Nicola Marzari @materials-epfl.bsky.social 000
Edward Linscott @elinscott.github.io · 17/11/2025As further evidence of her success, in the new year Marija will start as a postdoc in the group of Karsten Reuter at FHI-Berlin @thdept-fhi-mpg.bsky.social 220
Edward Linscott @elinscott.github.io · 17/11/2025Many, many congratulations to Marija for all her hard work leading to this moment. Together, we have been working on applying Koopmans functionals to photocatalysis. You can find some of her work here arxiv.org/abs/2412.17488 (and more manuscripts are in the pipeline!)arxiv.orgPredicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphsPhotocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains… 100
Edward Linscott @elinscott.github.io · 17/11/2025Proud supervisor alert 🚨 My first PhD student, Marija Stojkovic, passed her PhD private defence! @materials-epfl.bsky.social 120
Edward Linscott @elinscott.github.io · 31/10/2025/usr/share/dict/words or /usr/dict/words — though I doubt crankymegafishstingray makes the cut... 110
Edward Linscott @elinscott.github.io · 29/09/2025Many thanks to organisers Iurii Timrov, @oregandavid.bsky.social , @jjbaldovi.bsky.social , and Young-Woo Son, and to Psi-k, MARVEL, @uv.es , and @icmoluv.bsky.social for sponsoring such an awesome event! 🙏 010
Edward Linscott @elinscott.github.io · 29/09/2025I have returned to Switzerland with a lot of new ideas (but also some resentment re: Swiss vs Spanish weather!) 100
Edward Linscott @elinscott.github.io · 29/09/2025I've just spent a week in #Gandia at a workshop on determining #Hubbard parameters. It was so nice to have so many people passionately engaging in this admittedly niche but important topic that increasingly underpins a lot of modern materials design and discovery. 111
Edward Linscott @elinscott.github.io · 27/08/2025I was shocked to discover that at a conference with only 1300 participants I'm one of only 3 people from Ocenia! I'm a proud representative, but NZ can do so much more! 000
Edward Linscott @elinscott.github.io · 27/08/2025Absolute pleasure to be back in Lausanne for Psi-k to give an invited talk — even if Nicola Marzari and Leeor Kronik stole a lot of my thunder with (excellent) plenary talks! If you're at Psi-k come along to Room 4 at 10:15 to find out more about our work on Koopmans functionals. 110
Edward Linscott @elinscott.github.io · 27/05/2025I'm currently working on two applications, writing one in @typst.app while for the other I have to use a #LaTeX template. It's really highlighting the advantages of @typst.app (instant preview 🔍, clean syntax, no more blackslashes!) — and makes their absence in #LaTeX sooooo much more painful! 071
Reposted by Edward LinscottDavid O'Regan @oregandavid.bsky.social · 20/03/2025📣 Workshop reminder for 'The determination of Hubbard parameters: progress, pitfalls, and prospects'. Gandía Beach, Valencia, Spain ☀️ 22-26 Sept 2025. Sponsored by Psi-k & NCCR MARVEL. Register by 30 April. For more: sites.google.com/view/hubbard-workshop-2025 #DFT+U #CondensedMatter #compchemsites.google 022
Edward Linscott @elinscott.github.io · 10/01/2025Would be nice if it became standard after events for slides to be collated and made public (but we all know how much of a headache that would be 🐈🐈🐈🐈) 010
Edward Linscott @elinscott.github.io · 10/01/2025The programme is here indico.ictp.it/event/10815/... but AFAIK the only talk that was recorded was the Walter Kohn Prize lecture www.youtube.com/live/Iem5r_1...indico.ictp.it22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 4050) (08-10 January 2025)The “Total Energy” is a renowned workshop about recent progress in electronic structure methods and their applications. It has been held traditionally in Trieste every two years since the ... 110
Edward Linscott @elinscott.github.io · 09/01/2025Kicking off the new year with a bang at the #ICTP Total Energy and Force Methods in Trieste 🎆 Lots of excellent talks and thought-provoking discussions, but it's a bit of shock to the system straight after the holidays! 120
Edward Linscott @elinscott.github.io · 24/12/2024Congratulations to Marija for submitting her first paper! 🎉 Time for a well-earned break... 000
Edward Linscott @elinscott.github.io · 24/12/2024Snuck in under the wire! Marija Stojkovic shows how to take advantage of a quirk of Koopmans functionals — that they correct eigenvalues while leaving total energies unchanged — to perform cheap but accurate band alignment #EPFL @psich.bsky.social arxiv.org/abs/2412.17488arxiv.orgPredicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphsPhotocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains… 110
Edward Linscott @elinscott.github.io · 20/12/2024... and there is a nice summary on the MARVEL website nccr-marvel.ch/highlights/machine-l… nccr-marvel.chHow machine learning can help predict the spectral properties of materials - Highlights - nccr-marvel.ch :: NCCR MARVELMARVEL scientists at the Paul Scherrer Institute and the University of Zurich have used a machine learning model to calculate the screening parameters for Koopmans functionals, a promising approach… 010
Edward Linscott @elinscott.github.io · 20/12/2024 Read here 👉 doi.org/10.1038/s41524-024-01484-3 doi.orgPredicting electronic screening for fast Koopmans spectral functional calculations - npj Computational Materialsnpj Computational Materials - Predicting electronic screening for fast Koopmans spectral functional calculations 100
Edward Linscott @elinscott.github.io · 20/12/2024🎁 Christmas has come early: new paper out & #openaccess in npj Computational Materials! We show how to predict electronic screening — dramatically lowering the barrier of using Koopmans functionals for disordered materials. Lots of exciting science now on the horizon! 111
Edward Linscott @elinscott.github.io · 17/11/2024Nice work! [FYI, @buffer.com can help make cross-posting less painful] 020
Edward Linscott @elinscott.github.io · 07/11/2024It was nice to be invited to give a talk about how Koopmans functionals can help solve some of these challenges, but there's lots more to be done! 000
Edward Linscott @elinscott.github.io · 07/11/2024It was nice to be invited to give a talk about how Koopmans functionals can help solve some of these challenges, but there's lots more to be done! 000
Edward Linscott @elinscott.github.io · 07/11/2024A pleasure to be back in Lausanne at #CECAM for the workshop "Beyond ground state simulations: Navigating challenges in excited states of extended molecules and materials". After three days of talks and discussions it's fair to say that challenges abound! 100
Edward Linscott @elinscott.github.io · 07/11/2024A pleasure to be back in Lausanne at #CECAM for the workshop "Beyond ground state simulations: Navigating challenges in excited states of extended molecules and materials". After three days of talks and discussions it's fair to say that challenges abound! 100
Edward Linscott @elinscott.github.io · 17/07/2024Delighted to see this work led by Andrew Burgess out in #PhysRevLett -- and explained by a lovely write-up 🎉 www.tcd.ie/news_events/...tcd.iePhysicists develop new theory describing the energy landscape formed when quantum particles gather togetherUnderstanding the exact shape of energy landscapes of quantum particles can potentially make computer simulations of materials far more accurate. Such simulations are helping to design next-gen materi... 000
Edward Linscott @elinscott.github.io · 17/07/2024Delighted to see this work led by Andrew Burgess out in #PhysRevLett -- and explained by a lovely write-up 🎉 www.tcd.ie/news_events/...tcd.iePhysicists develop new theory describing the energy landscape formed when quantum particles gather togetherUnderstanding the exact shape of energy landscapes of quantum particles can potentially make computer simulations of materials far more accurate. Such simulations are helping to design next-gen materi... 000
Edward Linscott @elinscott.github.io · 25/06/2024Out today on #arXiv: some excellent work from Yannick Schubert showing that we can learn electronic screening for Koopmans very efficiently: minimal training required 🏋️, acceptable loss of accuracy relative to ab initio 🔍, and plenty of speed-up 🚀! See arxiv.org/abs/2406.15205 000
Edward Linscott @elinscott.github.io · 19/04/2024The amount of complex, inter-connected equipment was mind-boggling. Us computational folks have a long way to go to match this level of coordinated infrastructure (a gap that we are trying to bridge here at #LMS #PSI and #NCCR_MARVEL) 000
Edward Linscott @elinscott.github.io · 19/04/2024This week I attended the #EuSpecLab school on advanced spectroscopy at #PSI. After a week of wide-ranging lectures, this morning we were shown around PSI's phenomenal experimental facilities -- the first time I have seen them since starting here last November. 100
Edward Linscott @elinscott.github.io · 20/03/2024On Thursday (10:30, MA 043) I'll be giving a talk about our latest work trying to make Koopmans functional calculations robust and black-box using new tools such as automated Wannierisation. Come along to find out more! www.dpg-verhandlungen.de/year/2024/co... 000