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Edward Linscott

@elinscott.github.io
36 followers 66 following 41 posts

Postdoc @psich.bsky.social 🇨🇭 | computational materials science 🖥️ ⚛️ | Koopmans functionals 🚀 | 🇳🇿er on the wrong side of the world (for now...) | elinscott.github.io 🌐

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Edward Linscott @elinscott.github.io · 21/07/2026
New 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
Grid of NiO orbital isosurfaces: three columns show the original atomic d orbitals, the block-diagonalizing orbitals, and the hybridized Hubbard projectors, which acquire small lobes on the six neighboring oxygen atoms. Two larger panels show the density difference, highlighting antibonding character on the new projectors.
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Edward Linscott @elinscott.github.io · 16/07/2026
Don'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)
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Edward Linscott @elinscott.github.io · 12/06/2026
P.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.it
Joint 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...
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Edward Linscott @elinscott.github.io · 12/06/2026
Safe travels to everyone returning home, and good luck putting everything you've learned into practice!
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Edward Linscott @elinscott.github.io · 12/06/2026
Thanks 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.
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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.
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Edward Linscott @elinscott.github.io · 12/06/2026
The 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
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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!
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Edward Linscott @elinscott.github.io · 12/06/2026
What 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...
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Edward Linscott @elinscott.github.io · 24/11/2025
During 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 🇳🇿!
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Edward Linscott @elinscott.github.io · 24/11/2025
It'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 😉
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Edward Linscott @elinscott.github.io · 24/11/2025
Delighted 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!
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Edward Linscott @elinscott.github.io · 17/11/2025
Many 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
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Edward Linscott @elinscott.github.io · 17/11/2025
As 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
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Edward Linscott @elinscott.github.io · 17/11/2025
Many, 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.org
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains…
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Edward Linscott @elinscott.github.io · 17/11/2025
Proud supervisor alert 🚨 My first PhD student, Marija Stojkovic, passed her PhD private defence! @materials-epfl.bsky.social
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Edward Linscott @elinscott.github.io · 31/10/2025
/usr/share/dict/words or /usr/dict/words — though I doubt crankymegafishstingray makes the cut...
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Edward Linscott @elinscott.github.io · 29/09/2025
Many 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! 🙏
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Edward Linscott @elinscott.github.io · 29/09/2025
I have returned to Switzerland with a lot of new ideas (but also some resentment re: Swiss vs Spanish weather!)
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Edward Linscott @elinscott.github.io · 29/09/2025
I'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.
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Edward Linscott @elinscott.github.io · 27/08/2025
I 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!
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Edward Linscott @elinscott.github.io · 27/08/2025
Absolute 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.
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Edward Linscott @elinscott.github.io · 27/05/2025
I'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!
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Reposted by Edward Linscott
David 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 #compchem
sites.google
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Edward Linscott @elinscott.github.io · 10/01/2025
Would 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 🐈🐈🐈🐈)
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Edward Linscott @elinscott.github.io · 10/01/2025
The 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.it
22nd 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 ...
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Edward Linscott @elinscott.github.io · 09/01/2025
Kicking 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!
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Edward Linscott @elinscott.github.io · 24/12/2024
Congratulations to Marija for submitting her first paper! 🎉 Time for a well-earned break...
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Edward Linscott @elinscott.github.io · 24/12/2024
Snuck 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/2412.17488
arxiv.org
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO$_2$ polymorphs
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains…
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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.ch
How machine learning can help predict the spectral properties of materials - Highlights - nccr-marvel.ch :: NCCR MARVEL
MARVEL 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…
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Edward Linscott @elinscott.github.io · 20/12/2024
Read here 👉 doi.org/10.1038/s41524-024-01484-3
doi.org
Predicting electronic screening for fast Koopmans spectral functional calculations - npj Computational Materials
npj Computational Materials - Predicting electronic screening for fast Koopmans spectral functional calculations
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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!
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Edward Linscott @elinscott.github.io · 17/11/2024
Nice work! [FYI, @buffer.com can help make cross-posting less painful]
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Edward Linscott @elinscott.github.io · 07/11/2024
It 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!
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Edward Linscott @elinscott.github.io · 07/11/2024
It 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!
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Edward Linscott @elinscott.github.io · 07/11/2024
A 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!
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Edward Linscott @elinscott.github.io · 07/11/2024
A 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!
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Edward Linscott @elinscott.github.io · 17/07/2024
Delighted to see this work led by Andrew Burgess out in #PhysRevLett -- and explained by a lovely write-up 🎉 www.tcd.ie/news_events/...
tcd.ie
Physicists develop new theory describing the energy landscape formed when quantum particles gather together
Understanding 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...
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Edward Linscott @elinscott.github.io · 17/07/2024
Delighted to see this work led by Andrew Burgess out in #PhysRevLett -- and explained by a lovely write-up 🎉 www.tcd.ie/news_events/...
tcd.ie
Physicists develop new theory describing the energy landscape formed when quantum particles gather together
Understanding 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...
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Edward Linscott @elinscott.github.io · 25/06/2024
Out 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
Figure showing the mean absolute error in the band gap of water and a halide perovskite as a function of the number of snapshots used to train a ML model
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Edward Linscott @elinscott.github.io · 19/04/2024
The 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)
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Edward Linscott @elinscott.github.io · 19/04/2024
This 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.
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Edward Linscott @elinscott.github.io · 21/03/2024
Happening shortly!
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Edward Linscott @elinscott.github.io · 21/03/2024
Happening shortly!
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Edward Linscott @elinscott.github.io · 20/03/2024
On 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...
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Edward Linscott @elinscott.github.io · 20/03/2024
I'm in Berlin this week at #DPG!
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