FHI-aims

FHI-aims Developers' and Users' Meeting 2026 ELECTRONIC STRUCTURE THEORY WITH NUMERIC ATOM-CENTERED BASIS FUNCTIONS June 10 – June 12, 2026In-person participation at Center for Free Electron Laser Science (CFEL)Luruper Chaussee 149, 22761 Hambur...

Our next FHI-aims Users' and Developers' Meeting:

Hamburg, June 10-12, 2026

Plenty of new developments - thank you, everyone, and see you soon!

events.ms1p.org/event/18/

📣 A new FHI-aims patch version 250822_1 with several bug fixes is now available!

If you're a registered user, head over to the aimsclub to grab the newest version: fhi-aims.org/get-the-code...

📖 The changelog can be seen here: fhi-aims.org/uploads/docu...

As always, thank you to all contributors!

If anyone has any suggestions or finds any problems with the HTML version, please let us know. Hopefully this will make searching for FHI-aims related keywords and abilities even easier!

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Of course, the PDF version of the latest release manual will also always be available on the website too, for those who like it in this format, e.g. fhi-aims.org/uploads/docu...

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For anyone interested, the conversion from the master LaTeX version of the manual to HTML was accomplished with LaTeXML (math.nist.gov/~BMiller/LaT...) - the same tool used by arXiv for HTML paper versions.

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📖 The FHI-aims manual for the latest release (250822) is now available as a fully searchable and web-indexable HTML5 version on the FHI-aims website: fhi-aims.org/uploads/manu...

Huge thank you to Konstantin M. Lion for pulling this off! 👏

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We once again have two great speakers lined up, with Andrew J. Logsdail introducing QM/MM approaches for multiscale simulations of solid-state systems and Gabriel A. Bramley showcasing the recently released EmbASI framework for QM/QM embedding.

📣 We are happy to announce the next FHI-aims Webinar on Multiscale Modeling with Explicit Embedding Approaches in FHI-aims!

For registration and more details, click here:
events.ms1p.org/e/webinar_ex...

They contain:
🔹Selected recent code developments from the master (only larger and ready features are included after receiving permission from the developer)
🔹New papers featuring FHI-aims
🔹New software involving FHI-aims
🔹Upcoming events with an FHI-aims theme, such as webinars and workshops.

Happy new year from FHI-aims 🥳 🎇

In case you're interested to keep up to date with the latest developments in the world of FHI-aims in 2026, last year we started a newsletter, with previous entries from 2025 available to view on our website: fhi-aims.org/news/newslet...

2025 HybriD3 Materials Theory Training Workshop The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate ...

#chemsky #compchemsky

We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion:

hybrid3.duke.edu/workshops/20...

The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!

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 such an excellent event to learn about FHI-aims.

Hands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials Science SUPPORTED BY Scope of the workshop This in-person workshop and hands-on school will cover the basics and advanced concepts of first-principles electronic-structure methods and artificial intelligence ...

Check out the full program here: indico.ms1p.org/event/12/pag...

It promises to be a very interesting few days of science!

We are looking forward to the Hands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials Science tomorrow!

In case you aren't in Shanghai, you can find livestreams of all the lectures, beginning at 10.00 CST 5 November here: www.koushare.com/live/details...

nitbha007/MACE4IR · Hugging Face We’re on a journey to advance and democratize artificial intelligence through open source and open science.

You can find the model and tutorial on its use in the HuggingFace repository: huggingface.co/nitbha007/MA...

Huge congratulations to the authors in this work for addressing the lack of a universal MLIP for IR spectroscopy!

MACE4IR is trained on 10 million geometries and corresponding FHI-aims DFT energies, forces and dipoles from the Google Deepmind QCML database. It can predict IR spectra for organic, inorganic, metal complexes and biologically relevant species at a fraction of the cost of DFT calculations.

MACE4IR: A foundation model for molecular infrared spectroscopy Machine-learned interatomic potentials (MLIPs) have shown significant promise in predicting infrared spectra with high fidelity. However, the absence of general-purpose MLIPs capable of handling a wid...

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

Registered users can find the new release available to download here: fhi-aims.org/get-the-code...

Not yet a user of FHI-aims? Then you can see here how to become part of the community! fhi-aims.org/get-the-code...

You can see the full list of changes and the people that made them possible here: fhi-aims.org/uploads/docu...

📢 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!

GitHub - tohenkes/aims-PAX Contribute to tohenkes/aims-PAX development by creating an account on GitHub.

"aims-PAX is a flexible, fully automated, open-source software package for performing active learning for machine learning force fields using a parallelized algorithm that enables efficient resource management." You can find the open-source code here: github.com/tohenkes/aim...

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aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields Recent advances in machine learning force fields (MLFF) have significantly extended the capabilities of atomistic simulations. This progress highlights the critical need for reliable reference dataset...

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

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📣 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...

Coupling all-electron full-potential density functional theory with grid-based continuum embeddings Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly ben...

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!

Calculating Charged Excitations with FHI-aims and the GW approach YouTube video by MS1P e.V.

💻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!

They have also prepared a tutorial demonstrating how to use it, which you can check out here: fhi-aims-club.gitlab.io/tutorials/ba...

Happy simulating!

Efficient Band Structure Unfolding with Atomic-centered Orbitals: General Theory and Application Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry...

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

Roadmap on Advancements of the FHI-aims Software Package Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, relia...

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