Roadmap on Advancements of the FHI-aims Software Package
Abstract
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, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.
Keywords
Cite
@article{arxiv.2505.00125,
title = {Roadmap on Advancements of the FHI-aims Software Package},
author = {Joseph W. Abbott and Carlos Mera Acosta and Alaa Akkoush and Alberto Ambrosetti and Viktor Atalla and Alexej Bagrets and Jörg Behler and Daniel Berger and Hannah Bertschi and Björn Bieniek and Jonas Björk and Volker Blum and Saeed Bohloul and Connor L. Box and Nicholas Boyer and Danilo Simoes Brambila and Gabriel A. Bramley and Kyle R. Bryenton and María Camarasa-Gómez and Christian Carbogno and Fabio Caruso and Sucismita Chutia and Michele Ceriotti and Gábor Csányi and William Dawson and Francisco A. Delesma and Fabio Della Sala and Bernard Delley and Robert A. DiStasio and Maria Dragoumi and Sander Driessen and Marc Dvorak and Simon Erker and Ferdinand Evers and Eduardo Fabiano and Matthew R. Farrow and Florian Fiebig and Jakob Filser and Lucas Foppa and Lukas Gallandi and Alberto Garcia and Ralf Gehrke and Simiam Ghan and Luca M. Ghiringhelli and Mark Glass and Stefan Goedecker and Dorothea Golze and Matthias Gramzow and James A. Green and Andrea Grisafi and Andreas Grüneis and Jan Günzl and Stefan Gutzeit and Samuel J. Hall and Felix Hanke and Ville Havu and Xingtao He and Joscha Hekele and Olle Hellman and Uthpala Herath and Jan Hermann and Daniel Hernangómez-Pérez and Oliver T. Hofmann and Johannes Hoja and Simon Hollweger and Lukas Hörmann and Ben Hourahine and Wei Bin How and William P. Huhn and Marcel Hülsberg and Timo Jacob and Sara Panahian Jand and Hong Jiang and Erin R. Johnson and Werner Jürgens and J. Matthias Kahk and Yosuke Kanai and Kisung Kang and Petr Karpov and Elisabeth Keller and Roman Kempt and Danish Khan and Matthias Kick and Benedikt P. Klein and Jan Kloppenburg and Alexander Knoll and Florian Knoop and Franz Knuth and Simone S. Köcher and Jannis Kockläuner and Sebastian Kokott and Thomas Körzdörfer and Hagen-Henrik Kowalski and Peter Kratzer and Pavel Kůs and Raul Laasner and Bruno Lang and Björn Lange and Marcel F. Langer and Ask Hjorth Larsen and Hermann Lederer and Susi Lehtola and Maja-Olivia Lenz-Himmer and Moritz Leucke and Sergey Levchenko and Alan Lewis and O. Anatole von Lilienfeld and Konstantin Lion and Werner Lipsunen and Johannes Lischner and Yair Litman and Chi Liu and Qing-Long Liu and Songrui Liu and Andrew J. Logsdail and Michael Lorke and Zekun Lou and Iuliia Mandzhieva and Andreas Marek and Johannes T. Margraf and Reinhard J. Maurer and Tobias Melson and Florian Merz and Jörg Meyer and Georg S. Michelitsch and Teruyasu Mizoguchi and Evgeny Moerman and Dylan Morgan and Jack Morgenstein and Jonathan Moussa and Akhil S. Nair and Lydia Nemec and Harald Oberhofer and Alberto Otero-de-la-Roza and Ramón L. Panadés-Barrueta and Thanush Patlolla and Mariia Pogodaeva and Alexander Pöppl and Alastair J. A. Price and Thomas A. R. Purcell and Jingkai Quan and Nathaniel Raimbault and Markus Rampp and Karsten Rasim and Ronald Redmer and Xinguo Ren and Karsten Reuter and Norina A. Richter and Stefan Ringe and Patrick Rinke and Simon P. Rittmeyer and Herzain I. Rivera-Arrieta and Matti Ropo and Mariana Rossi and Victor Ruiz and Nikita Rybin and Andrea Sanfilippo and Matthias Scheffler and Christoph Scheurer and Christoph Schober and Franziska Schubert and Tonghao Shen and Christopher Shepard and Honghui Shang and Kiyou Shibata and Andrei Sobolev and Ruyi Song and Aloysius Soon and Daniel T. Speckhard and Pavel V. Stishenko and Elia Stocco and Muhammad N. Tahir and Izumi Takahara and Jun Tang and Zechen Tang and Thomas Theis and Franziska Theiss and Alexandre Tkatchenko and Milica Todorović and George Trenins and Oliver T. Unke and Álvaro Vázquez-Mayagoitia and Oscar van Vuren and Daniel Waldschmidt and Han Wang and Yanyong Wang and Jürgen Wieferink and Jan Wilhelm and Scott Woodley and Jianhang Xu and Yong Xu and Yi Yao and Yingyu Yao and Mina Yoon and Victor Wen-zhe Yu and Zhenkun Yuan and Marios Zacharias and Igor Ying Zhang and Min-Ye Zhang and Wentao Zhang and Xingchen Zhang and Rundong Zhao and Shuo Zhao and Ruiyi Zhou and Yuanyuan Zhou and Tong Zhu},
journal= {arXiv preprint arXiv:2505.00125},
year = {2026}
}
Comments
arXiv admin note: Includes articles arXiv:2502.02460, arXiv:2501.02550, arXiv:2411.01680, arXiv:2501.16091, arXiv:2411.04951