Interested in rapid and reliable prediction of IR spectra? Check out this pre-print on the foundational model, MACE4IR, by Nitik Bhatia, Ondrej Krejci, Silvana Botti, Patrick Rinke, and Miguel A. L. Marques : arxiv.org/abs/2508.19118

📢 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!

Interested in the automated construction of Machine Learning Force Fields? Check out this exciting new pre-print describing aims-PAX, which utilizes FHI-aims, from Tobias Henkes, Shubham Sharma, Alexandre Tkatchenko, Mariana Rossi, and Igor Poltavsky: arxiv.org/abs/2508.12888 (1/2)

📣 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_si...

A huge thank you and congratulations to Jakob Filser who merged an interface for the continuum embedding package Environ (environ.readthedocs.io) into FHI-aims! Check out the pre-print with Jakob and co-authors describing it here: arxiv.org/abs/2507.17672 Happy simulating of implicit solvation!

💻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 Dorothea Golze!

Congratulations to Jingkai Quan, Christian Carbogno, Nikita Rybin, and Matthias Scheffler, on their manuscript describing the implementation of an efficient band structure unfolding method in FHI-aims! You can read the pre-print now on arXiv: arxiv.org/abs/2506.21089

📣 A new FHI-aims patch version 250320_1 with several small bug fixes is now available! Head over to the aimsclub to grab the newest version: fhi-aims.org/get-the-code... 📖 The full changelog can be seen here: fhi-aims.org/uploads/docu... As always, thank you to all contributors!

What an epic account! New FHI-aims review/account, last one in 2009 :-) @fhi-aims.bsky.social team is very happy it came out. Organized by Kokott, Rossi, Scheffler and Blum, with parts by many contribution leaders and accounting for the work of 200+ people! Huge community effort. #compchemsky

7 years since finishing Phd, and some of the work still keeps coming out. @fhi-aims.bsky.social is a great piece of electronic structure software, and I'm proud I could have contributed a little bit arxiv.org/abs/2505.00125

The biggest paper I was ever part of appeared on arXiV today: "Roadmap on Advancements of the FHI-aims Software Package". Over 20 years of work. Immensely grateful to the 200+ people on this paper, who pushed our ability to simulate materials forward! #chemsky #compchemsky arxiv.org/abs/2505.00125

Our big overview paper "Roadmap on Advancements of the FHI-aims Software Package" appeared today on ArXiV: arxiv.org/abs/2505.00125 Thank you to our INCREDIBLE community of so many individuals who contributed to FHI-aims and pushed the boundaries of electronic structure theory!

Interested in heterogeneous catalysis? Check out our new 5-min video on how to simulate catalysts with FHI-aims: youtu.be/nCBQkbVkCMI Based on the great work of Ray Miyazaki! 💻

📢 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

The recordings for last week's webinar on catalysis are now online: youtube.com/playlist?lis... Thank you to Ray Miyazaki for his great talk and everyone who made for a lively Q&A!

🚨 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/docu...

This is a remarkable paper! A gigantic dataset of highly precise, highly accurate first-principles data. This builds on years of work on @fhi-aims.bsky.social - enabling dispersion-corrected hybrid DFT that covers a huge swath of chemical space. Congrats to the authors! doi.org/10.1038/s415...

📢 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_ca...

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 Swastika Banerjee and Alexandre Tkatchenko 🥳

The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis... Thank you to our great speakers, Mariana Rossi (@mahrossi.bsky.social) and Alexandre Tkatchenko, as well as everyone who joined and participated in the lively Q&A and hands-on session!

📢 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_ba... ***

The year is almost over but there is one more good news item from the FHI-aims community today: BSE@GW for optical properties of extended periodic systems. HAPPY 2025!

📢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.bsky.social , @carbogno.bsky.social , Tom Purcell, and Shuo Zhao 🎉🎉

The recordings of our last week's FHI-aims webinar and hands-on session are now online: youtube.com/playlist?lis... Thank you to our great speakers, Matthias Scheffler and Christian Carbogno, as well as everyone who joined and participated in the lively Q&A and hands-on session! 🥰🎉

The FHI-aims repo has just passed 20,000 commits! 🎉 A huge thank you to the FHI-aims community, whose outstanding work over the past 20 years has made this milestone possible.

FHI-aims has a minor (bugfix) release out today, labeled 240920_2 . Here is the CHANGELOG: fhi-aims.org/uploads/docu... Thanks to James Green, Sebastian Kokott and Konstantin Lion who pushed this one forward.

For electronic structure theory, FHI-aims continues to push the boundaries. Our community added many new tutorials recently and that work continues - linked from here: fhi-aims.org We are an academic community code and all of this is a testament to the many people who continue to build FHI-aims.

Great movies for Friday night (and beyond): Our FHI-aims webinar on 9/25/2024 - talks by Volker Blum (who is writing this) and Marcus Neumann (always impressive work!) and Hands-On Tutorials - thanks to Konstantin Lion, Sebastian Kokott, James Green, Andrei Sobolev: urldefense.com/v3/__https:/...

The new FHI-aims release 240920 is official! fhi-aims.org/news This is, once again, due to significant work from many in our community and we're immensely grateful to (and proud of) everyone who made this happen.

Working on a new stable FHI-aims release this week! In preparation of our webinar & hands-on tutorial next week indico.ms1p.org/event/4/ but most importantly, once again, better code and better science thanks to the hard work of lots of individuals from the community!

#chemsky #compchemsky Here is Konstantin's short tutorial video that shows how molecular and materials simulations work with FHI-aims - 6 minutes. Simple, precise, fast, and covers molecules and solids on equal footing. youtu.be/bQTOoPepmO0?...

#chemsky #compchemsky indico.ms1p.org/event/4/ On Sep. 25-26, 2024, we will be holding a FHI-aims webinar and tutorial, which is for beginners as well as for experts interested in an update. The focus is on molecular crystal-structure prediction and organic-inorganic semiconductors - please join!

FHI-aims + XRD provide high-precision geometries of complex organic-inorganic hybrid crystals, essentially neutron diffraction for hydrogen positions:

Should not have forgotten to highlight Sebastian Kokott et al's "Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms": doi.org/10.1063/5.02... This work dramatically enhances our ability for precise, accurate simulations across materials and molecules.

And, thanks to the Warwick workshop, we have a new FHI-aims release: 240507 ! Among other things, energy band structures with hybrid functionals for large systems just became cheaper again - thanks to hard work by Andrei Sobolev on minimizing the SCF k-space grid requirements. fhi-aims.org/news

Thank you again for a great and inspiring FHI-aims UK workshop in Warwick, Reini Maurer, Andy Logsdail and all co-organizers and participants!

Today is your last day to register for the #cstcc2024 conference in Halifax! catc.ca/cstcc2024/re... #maythe4th #chemsky 🧪

Lots of electronic structure theory progress at the FHI-aims UK meeting - starts in 11 days: logsdail.github.io/fhiaims_meet... This is shaping up to be a great meeting! Huge thanks to the organizers: Reinhard Maurer, Andrew Logsdail, Connor Box, Svenja Janke, Pavel Stishenko, Oscar van Vuren

FHI-aims for NMR has been possible for a while - now published:

The big FHI-aims news today is that our work on extremely large hybrid DFT calculations (periodic and non-periodic) is on arXiV: "Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms" arxiv.org/abs/2403.10343 Really, over 30,000 atoms as per the benchmarks.

Forgot to add 🧪 and #chemsky ...

Please repost: Early-bird deadline March 1, 2024 for our 2024 Hands-On School "Density Functional Theory and Beyond - From Foundations to Frontiers: Materials Science, Chemistry, Engineering, and Industry", Berlin indico.ms1p.org/event/1/ - great lecturers & tutorials, accommodation&food included

FHI-aims relies on many software libraries in this ecosystem - happy to say that several key individuals from FHI-aims will also be there.

@flokno.bsky.social posted some excellent news: TDEP for advanced phonon simulations is out in JOSS, with FHI-aims support! Congratulations and thank you!! joss.theoj.org/papers/10.21...

Registration for our 2024 workshop and hands-on school on DFT & Beyond is now open! It will take place from Aug 20–29, 2024 in Berlin, Germany. Early Bird Deadline March 01, 2024 More info and registration indico.ms1p.org/e/DFTandBeyo...

Great to see this, this morning. Thank you, Pepe #NOMAD and congrats to Prakriti and Lucy on their work!

Leveraging HSE06+SOC in FHI-aims for "Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors" doi.org/10.1021/acs.... out in Chemistry of Materials today.

Nice work by Jörg Behler's group, using FHI-aims as a base for a machine learned PES. "Hydrogen Atom Scattering at the Al2O3(0001) Surface: A Combined Experimental and Theoretical Study" doi.org/10.1039/D3CP...

There is a new FHI-aims release: FHI-aims 231212! This reflects a major effort by many individuals and we're very proud of this accomplishment. Please spread the word. Thank you to everyone who contributed! fhi-aims.org/uploads/docu...

How to capture thermochemistry of hybrid perovskites with a code (FHI-aims) that can do both molecules and solids on exactly equal footing and has very efficient support for hybrid DFT. Very happy to see this paper out.