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Edward Linscott @elinscott.github.io · 10d

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 · 10d

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 · 10d

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 · Aug 27

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!

Edward Linscott @elinscott.github.io · Aug 27

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 · May 27

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 · Mar 20

📣 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 · Jan 10

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 · Jan 10

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...

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 ...

indico.ictp.it

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Edward Linscott @elinscott.github.io · Jan 9

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 · Dec 24

Congratulations to Marija for submitting her first paper! 🎉 Time for a well-earned break...

Edward Linscott @elinscott.github.io · Dec 24

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

https://arxiv.org/abs/2412.17488

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…

arxiv.org

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Edward Linscott @elinscott.github.io · Dec 20

... and there is a nice summary on the MARVEL website https://nccr-marvel.ch/highlights/machine-learning-koopmans

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…

nccr-marvel.ch

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Edward Linscott @elinscott.github.io · Dec 20

Read here 👉 https://doi.org/10.1038/s41524-024-01484-3

Predicting electronic screening for fast Koopmans spectral functional calculations - npj Computational Materials

npj Computational Materials - Predicting electronic screening for fast Koopmans spectral functional calculations

doi.org

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Edward Linscott @elinscott.github.io · Dec 20

🎁 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!