James Green

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James Green

James Green

@james29892

Currently advancing @fhi_aims in Berlin. Ex @AvHStiftung Fellow @goetheuni, as well as previously working with @lightdynamics1 @UniversityLeeds & @durham_uni

Berlin, Deutschland Katılım Mart 2010
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James Green
James Green@james29892·
Happy to release Overdia into the wild! A diabatisation code we used in recent works to parameterise LVC Hamiltonians / excitonic models with CT states using TD-DFT, particularly suitable for multi-chromophore systems. If you find bugs, please mail me 🙂 iccom.cnr.it/en/overdia-en/
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FHI-aims
FHI-aims@fhi_aims·
What a great week in Shanghai for the Hands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials Science! A huge thank you to our speakers, tutorial preparers, organizers, and participants for making it an excellent event to learn about FHI-aims.
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FHI-aims
FHI-aims@fhi_aims·
The recordings of our webinar on "Explainable AI models for Materials Science with the SISSO Approach" are now available on our YouTube channel: youtube.com/playlist?list=… Thank you to everyone who attended and to our great speakers, Thomas Purcell and Lucas Foppa! 👏
FHI-aims@fhi_aims

📣 We are happy to announce the next FHI-aims webinar in September. Find out about explainable AI models for materials science using the SISSO approach with Thomas Purcell and Lucas Foppa! For more details/registration, click here: indico.ms1p.org/e/webinar_sisso

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FHI-aims
FHI-aims@fhi_aims·
📢 New FHI-aims release 250822 📢 Lots of new things including: QM-in-QM embedding with EmbASI, superconductivity, implicit solvation with Environ, Q4C up to 1500 atoms, faster range separated hybrids, and a whole lot more. A huge thank you to everyone who contributed!
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FHI-aims
FHI-aims@fhi_aims·
📣 We are happy to announce the next FHI-aims webinar in September. Find out about explainable AI models for materials science using the SISSO approach with Thomas Purcell and Lucas Foppa! For more details/registration, click here: indico.ms1p.org/e/webinar_sisso
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FHI-aims
FHI-aims@fhi_aims·
💻Check out our 5-minute introduction to simulating photoemission spectra with the GW approach and FHI-aims: youtu.be/r8vW5jOaLmg Based on the great GW compendium by @DorotheaGolze!
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FHI-aims
FHI-aims@fhi_aims·
Maybe you missed this a couple of months ago - but a team at @GoogleDeepMind came out with this really incredible QCML dataset, containing 33.5 million dispersion corrected hybrid DFT calculations, powered by FHI-aims. Check out the paper here: doi.org/10.1038/s41597…
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FHI-aims
FHI-aims@fhi_aims·
📢 We are happy to announce that applications for our upcoming Hands-On Workshop in Shanghai from November 05-08, 2025, are now open! You can find all details here: indico.ms1p.org/e/Shanghai2025
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James Green
James Green@james29892·
New FHI-aims release with lots of new stuff from lots of contributors! Some things from me include a refactor of the spin texture code, allowing use of ScaLAPACK to study big systems with it, some improvements to D3 dispersion correction usage, and a whole host of bugs fixed 🪲
FHI-aims@fhi_aims

🚨 New FHI-aims release 250320! 🚨 New Dynamical Configuration Interaction method, warnings module, improvements to GW, BSE, RI, Periodic TERS, XDM, spin texture, CODATA handling, phonons and a whole lot more. A huge thank you to everyone who contributed! fhi-aims.org/uploads/docume…

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FHI-aims
FHI-aims@fhi_aims·
📢 We are happy to announce our next FHI-aims webinar. Find out how to model heterogenous catalysis with FHI-aims and @ray_miyazaki! For more details/registration, click here: indico.ms1p.org/e/webinar_cata…
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FHI-aims
FHI-aims@fhi_aims·
Now published! The paper that was the topic of our recent FHI-aims webinar. In case you missed it, you can see the recordings on our YouTube channel youtube.com/watch?v=vxEnl6… and follow our tutorial to see how these calculations were performed in FHI-aims fhi-aims-club.gitlab.io/tutorials/find…
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TCPUniLu@TCPUniLu

New paper just out in @NatureComms! Non-local interactions determine local structure and lithium diffusion in solid electrolytes link: doi.org/10.1038/s41467…

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FHI-aims
FHI-aims@fhi_aims·
Learn how to calculate diffusion pathways with FHI-aims and aimsChain with our new 5-min video and accompanying written tutorial: youtu.be/wjQDEE7UCWw Based on the work of @TCPUniLu 🥳
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FHI-aims
FHI-aims@fhi_aims·
📢 A new year and a new FHI-aims webinar already lined up. What a great start! Learn about modeling batteries and vibrational spectroscopy with FHI-aims 💻 For more details/registration, click here: indico.ms1p.org/e/webinar_batt…
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FHI-aims
FHI-aims@fhi_aims·
📢Want to learn how to calculate thermal conductivities in solids with FHI-vibes? Then watch our new 5-min video on the importance of anharmonic contributions in CuI: youtu.be/9mfFt_ZWjqM Thanks to work by @flokno_phys, @carbogno_group, Tom Purcell, and Shuo Zhao 🎉🎉 (1/2)
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Keşfet

@DorotheaGolze @GoogleDeepMind @ray_miyazaki @TCPUniLu @flokno_phys @carbogno_group @elonmusk @BarackObama