Roadmap on Advancements of the FHI-aims Software Package

Publication date: 22 Giu 2026

JournalSource: OPENALEXOpenAlex type: articleOpen Access
Authors: Volker Blüm, Sebastian Kokott, Mariana Rossi, Matthias Scheffler, Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush, Alberto Ambrosetti, Viktor Atalla, A. Bagrets, Joerg Behler, Daniel Berger, Björn Bieniek, Jonas Björk, Saeed Bohloul, Connor L. Box, Nicholas J. Boyer, Danilo S. Brambila, Gabriel A. Bramley, Kyle R. Bryenton, María Camarasa‐Gómez, Christian Carbogno, Fabio Caruso, Sucismita Chutia, Michele Ceriotti, Gábor Csányi, William Harbutt Dawson, Francisco A. Delesma, Fabio Della Sala, Bernard Delley, Robert DiStasio, Maria Dragoumi, Sander Driessen, Marc Dvorak, Simon Erker, Ferdinand Evers, Eduardo Fabiano, Matthew R. Farrow, Florian Fiebig, Jakob Filser, Lucas Foppa, Lukas Gallandi, Alberto Garcı́a, Ralf Gehrke, Simiam Ghan, Luca Ghiringhelli, Mark Glass, Stefan Goedecker, Dorothea Golze, James A. Green, Andrea Grisafi, Andreas Grüneis, Johannes Jan Günzl, Stefan Gutzeit, S.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, B. Hourahine, Wei Bin How, William P. Huhn, Marcel Hülsberg, Sara Panahian Jand, Hongbing Jiang, Erin Johnson, Werner Jürgens, Juhan Matthias Kahk, Yosuke Kanai, Kisung Kang, Petr Karpov, Roman Kempt, Danish Khan, Matthias Kick, Benedikt P. Klein, Jan Kloppenburg, Alexander Knoll, Florian Knoop, Franz Knuth, Simone S. Köcher, Jannis Kockläuner, Thomas Körzdörfer, Hagen-Henrik Kowalski, Peter Kratzer, Pavel Kůs, Raul Laasner, Bruno Lang, Björn Lange, Marcel F. Langer, Ask Hjorth Larsen, Hermann Lederer

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.

Origin
Electronic Structure
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