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arXiv · 2505.00125

Roadmap on Advancements of the FHI-aims Software Package

Joseph W. Abbott·Carlos Mera Acosta·Alaa Akkoush·Alberto Ambrosetti·Viktor Atalla·Alexej Bagrets·Jörg Behler·Daniel Berger·Hannah Bertschi·Björn Bieniek·Jonas Björk·Volker Blum·Saeed Bohloul·Connor L. Box·Nicholas Boyer·Danilo Simoes Brambila·Gabriel A. Bramley·Kyle R. Bryenton·María Camarasa-Gómez·Christian Carbogno·Fabio Caruso·Sucismita Chutia·Michele Ceriotti·Gábor Csányi·William Dawson·Francisco A. Delesma·Fabio Della Sala·Bernard Delley·Robert A. DiStasio Jr.·Maria Dragoumi·Sander Driessen·Marc Dvorak·Simon Erker·Ferdinand Evers·Eduardo Fabiano·Matthew R. Farrow·Florian Fiebig·Jakob Filser·Lucas Foppa·Lukas Gallandi·Alberto Garcia·Ralf Gehrke·Simiam Ghan·Luca M. Ghiringhelli·Mark Glass·Stefan Goedecker·Dorothea Golze·Matthias Gramzow·James A. Green·Andrea Grisafi·Andreas Grüneis·Jan Günzl·Stefan Gutzeit·Samuel J. Hall·Felix Hanke·Ville Havu·Xingtao He·Joscha Hekele·Olle Hellman·Uthpala Herath·Jan Hermann·Daniel Hernangómez-Pérez·Oliver T. Hofmann·Johannes Hoja·Simon Hollweger·Lukas Hörmann·Ben Hourahine·Wei Bin How·William P. Huhn·Marcel Hülsberg·Timo Jacob·Sara Panahian Jand·Hong Jiang·Erin R. Johnson·Werner Jürgens·J. Matthias Kahk·Yosuke Kanai·Kisung Kang·Petr Karpov·Elisabeth Keller·Roman Kempt·Danish Khan·Matthias Kick·Benedikt P. Klein·Jan Kloppenburg·Alexander Knoll·Florian Knoop·Franz Knuth·Simone S. Köcher·Jannis Kockläuner·Sebastian Kokott·Thomas Körzdörfer·Hagen-Henrik Kowalski·Peter Kratzer·Pavel Kůs·Raul Laasner·Bruno Lang·Björn Lange·Marcel F. Langer·Ask Hjorth Larsen
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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.

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Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush, Alberto Ambrosetti, Viktor Atalla, Alexej Bagrets, Jörg Behler, Daniel Berger, Hannah Bertschi, Björn Bieniek, Jonas Björk, Volker Blum, Saeed Bohloul, Connor L. Box, Nicholas Boyer, Danilo Simoes Brambila, Gabriel A. Bramley, Kyle R. Bryenton, María Camarasa-Gómez, Christian Carbogno, Fabio Caruso, Sucismita Chutia, Michele Ceriotti, Gábor Csányi, William Dawson, Francisco A. Delesma, Fabio Della Sala, Bernard Delley, Robert A. DiStasio Jr., Maria Dragoumi, Sander Driessen, Marc Dvorak, Simon Erker, Ferdinand Evers, Eduardo Fabiano, Matthew R. Farrow, Florian Fiebig, Jakob Filser, Lucas Foppa, Lukas Gallandi, Alberto Garcia, Ralf Gehrke, Simiam Ghan, Luca M. Ghiringhelli, Mark Glass, Stefan Goedecker, Dorothea Golze, Matthias Gramzow, James A. Green, Andrea Grisafi, Andreas Grüneis, Jan Günzl, Stefan Gutzeit, Samuel J. Hall, Felix Hanke, Ville Havu, Xingtao He, Joscha Hekele, Olle Hellman, Uthpala Herath, Jan Hermann, Daniel Hernangómez-Pérez, Oliver T. Hofmann, Johannes Hoja, Simon Hollweger, Lukas Hörmann, Ben Hourahine, Wei Bin How, William P. Huhn, Marcel Hülsberg, Timo Jacob, Sara Panahian Jand, Hong Jiang, Erin R. Johnson, Werner Jürgens, J. Matthias Kahk, Yosuke Kanai, Kisung Kang, Petr Karpov, Elisabeth Keller, Roman Kempt, Danish Khan, Matthias Kick, Benedikt P. Klein, Jan Kloppenburg, Alexander Knoll, Florian Knoop, Franz Knuth, Simone S. Köcher, Jannis Kockläuner, Sebastian Kokott, Thomas Körzdörfer, Hagen-Henrik Kowalski, Peter Kratzer, Pavel Kůs, Raul Laasner, Bruno Lang, Björn Lange, Marcel F. Langer, Ask Hjorth Larsen. 2025-04-30. Roadmap on Advancements of the FHI-aims Software Package. https://arxiv.org/abs/2505.00125

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