FHI-aims @fhi-aims.bsky.social · 05/10/2026Registered users can find the new 261002 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... 000
FHI-aims @fhi-aims.bsky.social · 05/10/2026🎉 New FHI-aims release! 🎉 Version 261002 is now available, with a huge amount of changes inside, and 25 contributors putting some new code into this version. A big thank you to everyone! You can see the full list of changes and the people that made them possible here: fhi-aims.org/uploads/docu... 111
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 02/10/2026The heroic @fhi-aims.bsky.social team - 25 contributing developers this time, including those at MS1P e.V., published a new stable release today, version 261002: fhi-aims.org This has a remarkable amount of new functionality, also speedups - really a great community! #compchemsky #chemskyfhi-aims.orgFHI-aimsFHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals. 2104
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 14/09/2026@compchemsky The next @fhi-aims.bsky.social webinar will be held on October 07 and October 08, 2026. Automated Data Generation for Machine Learning Force Fields with aims-PAX and FHI-aims Talk and Speaker: Tobias Henkes (University of Luxembourg) events.ms1p.org/event/23/events.ms1p.orgAutomated Data Generation for Machine Learning Force Fields with aims-PAX and FHI-aimsSave the date(Calendar Entry / Zoom Link) Watch on YouTube Watch on KouShare Join us for this webinar, consisting of an expert talk and interactive hands-on sessions, on automated data generation for ... 042
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 04/08/2026Density functional theory with a four-component treatment (no approximation to the spin-orbit coupling operator) extended to very large systems, an epic advance spearheaded by @wentao-zhang.bsky.social : arxiv.org/abs/2608.00773 #compchemsky @fhi-aims.bsky.socialarxiv.orgA Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered OrbitalsWe present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric a... 164
Reposted by FHI-aimsJan Hermann @hrmnn.net · 24/08/2026Skala, our XC functional, now outperforms the best global hybrids on GMTKN55, at the cost of a semi-local functional. Coming soon to many popular DFT packages, starting with @cp2k.bsky.social, Psi4, ORCA by @faccts.de, VASP, and @fhi-aims.bsky.social 182
FHI-aims @fhi-aims.bsky.social · 10/03/2026Our 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/events.ms1p.orgFHI-aims Developers' and Users' Meeting 2026ELECTRONIC 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... 000
FHI-aims @fhi-aims.bsky.social · 18/02/2026📣 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! 000
FHI-aims @fhi-aims.bsky.social · 22/01/2026If 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! (4/4) 000
FHI-aims @fhi-aims.bsky.social · 22/01/2026Of 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... (3/4)fhi-aims.org 100
FHI-aims @fhi-aims.bsky.social · 22/01/2026For 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. (2/4)math.nist.govLaTeXML A LaTeX to XML/HTML/MathML Converter 110
FHI-aims @fhi-aims.bsky.social · 22/01/2026📖 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! 👏 (1/4)fhi-aims.orgContents - FHI-aims Manual 111
FHI-aims @fhi-aims.bsky.social · 09/01/2026We 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. 000
FHI-aims @fhi-aims.bsky.social · 09/01/2026📣 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... 100
FHI-aims @fhi-aims.bsky.social · 08/01/2026They 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. 000
FHI-aims @fhi-aims.bsky.social · 08/01/2026Happy 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...fhi-aims.orgFHI-aimsFHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals. 100
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 24/11/2025#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!hybrid3.duke.edu2025 HybriD3 Materials Theory Training WorkshopThe 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 ... 1144
FHI-aims @fhi-aims.bsky.social · 14/11/2025What 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. 000
FHI-aims @fhi-aims.bsky.social · 04/11/2025Check out the full program here: indico.ms1p.org/event/12/pag... It promises to be a very interesting few days of science!indico.ms1p.orgHands-on Workshop on Electronic-Structure Theory and Artificial Intelligence for Materials ScienceSUPPORTED 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 ... 000
FHI-aims @fhi-aims.bsky.social · 04/11/2025We 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... 110
FHI-aims @fhi-aims.bsky.social · 02/09/2025You 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!huggingface.conitbha007/MACE4IR · Hugging FaceWe’re on a journey to advance and democratize artificial intelligence through open source and open science. 000
FHI-aims @fhi-aims.bsky.social · 02/09/2025MACE4IR 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. 100
FHI-aims @fhi-aims.bsky.social · 02/09/2025Interested 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/2508.19118arxiv.orgMACE4IR: A foundation model for molecular infrared spectroscopyMachine-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... 131
FHI-aims @fhi-aims.bsky.social · 25/08/2025Registered 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... 010
FHI-aims @fhi-aims.bsky.social · 25/08/2025You can see the full list of changes and the people that made them possible here: fhi-aims.org/uploads/docu... 110
FHI-aims @fhi-aims.bsky.social · 25/08/2025📢 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! 122
FHI-aims @fhi-aims.bsky.social · 22/08/2025"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... (2/2)github.comGitHub - tohenkes/aims-PAXContribute to tohenkes/aims-PAX development by creating an account on GitHub. 010
FHI-aims @fhi-aims.bsky.social · 22/08/2025Interested 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)arxiv.orgaims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force FieldsRecent 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... 110
FHI-aims @fhi-aims.bsky.social · 04/08/2025📣 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... 021
FHI-aims @fhi-aims.bsky.social · 30/07/2025A 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!arxiv.orgCoupling all-electron full-potential density functional theory with grid-based continuum embeddingsRecent 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... 030
FHI-aims @fhi-aims.bsky.social · 18/07/2025💻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!youtu.beCalculating Charged Excitations with FHI-aims and the GW approachYouTube video by MS1P e.V. 010
FHI-aims @fhi-aims.bsky.social · 27/06/2025They 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!fhi-aims-club.gitlab.ioBand unfolding 010
FHI-aims @fhi-aims.bsky.social · 27/06/2025Congratulations 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/2506.21089arxiv.orgEfficient Band Structure Unfolding with Atomic-centered Orbitals: General Theory and ApplicationBand 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... 130
FHI-aims @fhi-aims.bsky.social · 02/06/2025📣 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! 000
Reposted by FHI-aimssabia-group.bsky.social @sabia-group.bsky.social · 03/05/2025What 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 031
Reposted by FHI-aimsJan Hermann @hrmnn.net · 02/05/20257 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/2505.00125arxiv.orgRoadmap on Advancements of the FHI-aims Software PackageElectronic-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... 2131
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 02/05/2025The 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/2505.00125arxiv.orgRoadmap on Advancements of the FHI-aims Software PackageElectronic-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... 42810
FHI-aims @fhi-aims.bsky.social · 02/05/2025Our 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!arxiv.orgRoadmap on Advancements of the FHI-aims Software PackageElectronic-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... 050
FHI-aims @fhi-aims.bsky.social · 28/04/2025Interested 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! 💻youtu.beFHI-aims Online Tutorials: FHI-aims for Heterogeneous CatalysisYouTube video by MS1P e.V. 010
FHI-aims @fhi-aims.bsky.social · 17/04/2025📢 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 010
FHI-aims @fhi-aims.bsky.social · 11/04/2025The 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!youtube.comWebinar on "From Model to Mechanism in Heterogeneous Catalysis" - YouTube 000
FHI-aims @fhi-aims.bsky.social · 21/03/2025Not yet a user of FHI-aims? Then you can see here how to become part of the community! fhi-aims.org/get-the-code...fhi-aims.orgFHI-aimsFHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals. 000
FHI-aims @fhi-aims.bsky.social · 21/03/2025Registered users can find the new release available to download here: fhi-aims.org/get-the-code...fhi-aims.orgFHI-aimsFHI-aims. All-electron electronic structure theory with numeric atom-centered orbitals. 100
FHI-aims @fhi-aims.bsky.social · 21/03/2025🚨 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... 130
Reposted by FHI-aimsVolker Blum @aimsduke.bsky.social · 12/03/2025This 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...urldefense.comThe QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations - Scientific DataScientific Data - The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations 2378
FHI-aims @fhi-aims.bsky.social · 07/03/2025📢 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... 063
FHI-aims @fhi-aims.bsky.social · 24/02/2025Learn 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 🥳x.comx.com 000
FHI-aims @fhi-aims.bsky.social · 11/02/2025The 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!youtube.comWebinar on Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy - YouTube 021
FHI-aims @fhi-aims.bsky.social · 07/01/2025📢 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... *** 131