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.
Reposted by FHI-aims
#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!
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
November 24, 2025 at 2:39 AM
#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!
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.
A huge thank you to our speakers, tutorial preparers, organizers, and participants for making it such an excellent event to learn about FHI-aims.
November 14, 2025 at 1:48 PM
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.
A huge thank you to our speakers, tutorial preparers, organizers, and participants for making it such an excellent event to learn about FHI-aims.
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...
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...
November 4, 2025 at 3:45 PM
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...
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...
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
September 2, 2025 at 10:02 AM
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!
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!
August 25, 2025 at 11:06 AM
📢 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!
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)
(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
August 22, 2025 at 1:48 PM
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)
(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...
For more details/registration, click here: indico.ms1p.org/e/webinar_si...
August 4, 2025 at 11:00 AM
📣 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...
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 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
July 30, 2025 at 8:33 AM
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 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!
youtu.be/r8vW5jOaLmg
Based on the great GW compendium by Dorothea Golze!
Calculating Charged Excitations with FHI-aims and the GW approach
YouTube video by MS1P e.V.
youtu.be
July 18, 2025 at 11:58 AM
💻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.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
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
June 27, 2025 at 8:04 AM
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!
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!
June 2, 2025 at 2:27 PM
📣 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!
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!
Reposted by FHI-aims
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
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
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
May 3, 2025 at 10:26 AM
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
Reposted by FHI-aims
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
May 2, 2025 at 11:54 AM
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
Reposted by FHI-aims
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
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
May 2, 2025 at 4:45 PM
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
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!
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
May 2, 2025 at 5:11 PM
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!
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! 💻
youtu.be/nCBQkbVkCMI
Based on the great work of Ray Miyazaki! 💻
FHI-aims Online Tutorials: FHI-aims for Heterogeneous Catalysis
YouTube video by MS1P e.V.
youtu.be
April 28, 2025 at 9:56 AM
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! 💻
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
You can find all details here:
indico.ms1p.org/e/Shanghai2025
April 17, 2025 at 10:23 AM
📢 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
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!
Thank you to Ray Miyazaki for his great talk and everyone who made for a lively Q&A!
Webinar on "From Model to Mechanism in Heterogeneous Catalysis" - YouTube
youtube.com
April 11, 2025 at 10:14 AM
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!
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...
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...
March 21, 2025 at 10:02 AM
🚨 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...
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...
Reposted by FHI-aims
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...
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
March 12, 2025 at 8:03 PM
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...
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...
For more details/registration, click here: indico.ms1p.org/e/webinar_ca...
March 7, 2025 at 9:39 AM
📢 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...
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 🥳
youtu.be/wjQDEE7UCWw
Based on the work of Swastika Banerjee and Alexandre Tkatchenko 🥳
x.com
x.com
February 24, 2025 at 10:32 AM
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 🥳
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!
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!
Webinar on Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy - YouTube
youtube.com
February 11, 2025 at 3:25 PM
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!
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...
***
Learn about modeling batteries and vibrational spectroscopy with FHI-aims 💻
For more details/registration, click here:
indico.ms1p.org/e/webinar_ba...
***
January 7, 2025 at 5:04 PM
📢 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...
***
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!
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.
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.
December 30, 2024 at 10:25 PM
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!