@misc{abbott2026roadmap,
author = {Abbott, Joseph W and Acosta, Carlos Mera and Akkoush, A. and Ambrosetti, A. and Atalla, V. and Bagrets, A. and Behler, Jorg and Berger, Daniel S. and Bieniek, Björn and Bjork, Jonas and Blum, Volker and Bohloul, S. and Box, C. and Boyer, Nicholas J and Brambila, D. and Bramley, Gabriel A. and Bryenton, K. R. and Camarasa-Gómez, María and Carbogno, Christian and Caruso, F. and Chutia, S. and Ceriotti, M. and Cs'anyi, G'abor and Dawson, William and Delesma, Francisco A. and Sala, F. D. and Delley, B. and Distasio, R. and Dragoumi, M. and Driessen, Sander and Dvorak, Marc and Erker, S. and Evers, Ferdinand and Fabiano, E. and Farrow, M. and Fiebig, Florian and Filser, J. and Foppa, L. and Gallandi, Lukas and Garcia, Alberto and Gehrke, Ralf and Ghan, S. and Ghiringhelli, L. and Glass, M. and Goedecker, S. and Golze, Dorothea and Green, J. A. and Grisafi, Andrea and Gruneis, A. and Gunzl, Jan and Gutzeit, Stefan and Hall, Samuel J and Hanke, F. and Havu, V. and He, Xingtao and Hekele, Joscha and Hellman, O. and Herath, Uthpala and Hermann, Jan and Hernangómez-Pérez, Daniel and Hofmann, O. and Hoja, J. and Hollweger, Simon B. and Hormann, Lukas and Hourahine, B. and How, Wei Bin and Huhn, W. and Hulsberg, Marcel and Jand, S. P. and Jiang, Hong and Johnson, E. and Jurgens, Werner and Kahk, J. and Kanai, Yosuke and Kang, Kisung and Karpov, P. and Keller, Elisabeth and Kempt, R. and Khan, Danish and Kick, Matthias and Klein, Benedikt P. and Kloppenburg, J. and Knoll, Alexander and Knoop, Florian and Knuth, F. and Kocher, Simon and Kocklauner, Jannis and Kokott, S. and Korzdorfer, Thomas and Kowalski, Hagen-Henrik and Kratzer, P. and Krus, Pavel and Laasner, R. and Lang, B. and Lange, B. and Langer, Marcel F and Larsen, A. H. and Lederer, H. and Lehtola, S. and Lenz-Himmer, Maja-Olivia and Leucke, Moritz and Levchenko, Sergey V. and Lewis, Alan M. and Lilienfeld, O. V. and Lion, Konstantin and Lipsunen, Werner and Lischner, Johannes and Litman, Y. and Liu, Chi and Liu, Qing-Long and Logsdail, A. and Lorke, Michael and Lou, Zekun and Mandzhieva, Iuliia and Marek, A. and Margraf, J. and Maurer, R. and Melson, T. and Merz, F. and Meyer, Jörg and Michelitsch, Georg S. and Mizoguchi, Teruyasu and Moerman, Evgeny and Morgan, Dylan B and Morgenstein, Jack and Moussa, Jonathan and Nair, Akhil S. and Nemec, L. and Oberhofer, H. and Otero-de-la-Roza, A. and Panad'es-Barrueta, Ram'on L. and Patlolla, Thanush and Pogodaeva, Mariia and Poppl, Alexander and Price, Alastair J. A. and Purcell, Thomas A. R. and Quan, Jingkai and Raimbault, Nathaniel and Rampp, Markus and Rasim, Karsten and Redmer, R. and Ren, Xinguo and Reuter, Karsten and Richter, Norina A. and Ringe, Stefan and Rinke, P. and Rittmeyer, Simon P. and Rivera-Arrieta, Herzain I. and Ropo, Matti and Rossi, Mariana and Ruiz, Victor G and Rybin, N. and Sanfilippo, A. and Scheffler, Matthias and Scheurer, Christoph and Schober, C. and Schubert, Franziska and Shen, Tao and Shepard, Chris and Shang, Honghui and Shibata, Kiyou and Sobolev, Andrei and Song, Ruyi and Soon, Aloysius and Speckhard, Daniel T. and Stishenko, P. and Tahir, Muhammad N. and Takahara, Izumi and Tang, Junhuai and Tang, Zechen and Theis, Thomas and Theiss, Franziska and Tkatchenko, A. and Todorovi'c, Milica and Trenins, George and Unke, Oliver T. and V'azquez-Mayagoitia, 'Alvaro and Vuren, Oscar van and Waldschmidt, Daniel and Wang, Han and Wang, Yanyong and Wieferink, Jürgen and Wilhelm, Jan and Woodley, S. and Xu, Jianhang and Xu, Yong and Yao, Yi and Yao, Yi and Yoon, Mina and Yu, V. and Yuan, Zhenkun and Zacharias, M. and Zhang, Igor Ying and Zhang, Min-Ye and Zhang, Wentao and Zhao, Ritchie and Zhao, Shuo and Zhou, Ruiyi and Zhou, Yuanyuan and Zhu, Tong},
title = {Roadmap on Advancements of the FHI-aims Software Package},
howpublished = {arXiv},
year = {2026},
month = {April},
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.},
url = {http://approjects.co.za/?big=en-us/research/publication/roadmap-on-advancements-of-the-fhi-aims-software-package/},
}