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FHI-aims

@fhi-aims.bsky.social

This is the BlueSky presence of the FHI-aims electronic structure code - https://fhi-aims.org/ . FHI-aims is a community-based electronic structure code for materials and molecules, efficient, all-electron, up to very large systems.

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Volker Blum@aimsduke.bsky.social · 8mo ago

#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!

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 ...

hybrid3.duke.edu

FHI-aims@fhi-aims.bsky.social · 9mo ago

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.

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FHI-aims@fhi-aims.bsky.social · 11mo ago

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

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...

arxiv.org

FHI-aims@fhi-aims.bsky.social · 12mo ago

📢 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.bsky.social · 12mo ago

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)

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...

arxiv.org

FHI-aims@fhi-aims.bsky.social · last yr.

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!

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...

arxiv.org

FHI-aims@fhi-aims.bsky.social · last yr.

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

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...

arxiv.org

@sabia-group.bsky.social · last yr.

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

Volker Blum@aimsduke.bsky.social · last yr.

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

Jan Hermann@hrmnn.net · last yr.

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

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...

arxiv.org

Volker Blum@aimsduke.bsky.social · last yr.

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

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...

arxiv.org

FHI-aims@fhi-aims.bsky.social · last yr.

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!

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...

arxiv.org

Volker Blum@aimsduke.bsky.social · last yr.

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...

The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations - Scientific Data

Scientific Data - The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

urldefense.com

FHI-aims@fhi-aims.bsky.social · 2y ago

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!

Volker Blum@aimsduke.bsky.social · 2y ago

Nearly missed this great news today, just before the year ends: #chemsky #compchemsky doi.org/10.1021/acs.... "All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems" is out in JCTC. Getting the response of a solid right is tricky and this is a key step.