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Derk Kooi @derkkooi.bsky.social · 22/04/2026

We are eSKALAting our development of exchange-correlation functionals!

Derk Kooi @derkkooi.bsky.social · 27/01/2026

Skala community edition update: GPU4PySCF support is in ✅ That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF). Install docs are in the repo README: github.com/microsoft/sk... #DFT #PySCF #GPU #GPU4PySCF #CompChem

github.com

GitHub - microsoft/skala: Skala exchange-correlation functional

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

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Derk Kooi @derkkooi.bsky.social · 25/08/2025

This week I will be in Lausanne for Psi-K. Any bluesky tweeps around? 😄

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Derk Kooi @derkkooi.bsky.social · 08/07/2025

Come join our wonderful team!

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Reposted by Derk Kooi

Jan Hermann @hrmnn.net · 08/07/2025

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher: jobs.careers.microsoft.com/global/en/jo... jobs.careers.microsoft.com/global/en/jo...

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Reposted by Derk Kooi

Jan Hermann @hrmnn.net · 18/06/2025

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

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Derk Kooi @derkkooi.bsky.social · 05/01/2025

Look Around You is still one of my favourite comedy bits. Watch the pilot on Calcium and see if we share the same humor: youtu.be/FBaVwwuErmU

youtu.be

Look Around You: Season 1 Pilot - Calcium

YouTube video by DocShadow660

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Derk Kooi @derkkooi.bsky.social · 15/12/2024

Just received word that Boltzmann is still trapped in the coffee corner.

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Derk Kooi @derkkooi.bsky.social · 02/12/2024

I'm curious to know if anybody has done a comparison of the performance of torch.autograd and torch.func regarding speed, memory usage and so on. I like torch.func a lot, but it won't be so easy to convince others without showing (at least) equivalence.

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