Roadmap on Advancements of the FHI-aims Software Package

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Abbott, Joseph W. and Mera Acosta, Carlos and Akkoush, Alaa and Ambrosetti, Alberto and Atalla, Viktor and Bagrets, Alexej and Behler, Joerg and Berger, Daniel and Bertschi, Hannah and Bieniek, Björn and Björk, Jonas and Blum, Volker and Bohloul, Saeed and Box, Connor L. and Boyer, Nicholas James and Brambila, Danilo Simoes and Bramley, Gabriel A. and Bryenton, Kyle R. and Camarasa-Gómez, María and Carbogno, Christian and Caruso, Fabio and Chutia, Sucismita and Ceriotti, Michele and Csányi, Gábor and Dawson, William and Delesma, Francisco A. and Della Sala, Fabio and Delley, Bernard and DiStasio, Robert and Dragoumi, Maria and Driessen, Sander and Dvorak, Marc and Erker, Simon and Evers, Ferdinand and Fabiano, Eduardo and Farrow, Matthew R. and Fiebig, Florian and Filser, Jakob and Foppa, Lucas and Gallandi, Lukas and Garcia, Alberto and Gehrke, Ralf and Ghan, Simiam and Ghiringhelli, Luca and Glass, Mark and Goedecker, Stefan and Golze, Dorothea and Gramzow, Matthias and Green, James A. and Grisafi, Andrea and Grüneis, Andreas and Günzl, Johannes Jan and Gutzeit, Stefan and Hall, Samuel J. and Hanke, Felix and Havu, Ville and He, Xingtao and Hekele, Joscha and Hellman, Olle and Herath, Uthpala and Hermann, Jan and Hernangómez-Pérez, Daniel and Hofmann, Oliver T and Hoja, Johannes and Hollweger, Simon and Hörmann, Lukas and Hourahine, Benjamin and How, Wei Bin and Huhn, William P. and Hülsberg, Marcel and Jacob, Timo and Panahian Jand, Sara and Jiang, Hongbing and Johnson, Erin and Jürgens, Werner and Kahk, Juhan Matthias and Kanai, Yosuke and Kang, Kisung and Karpov, Petr and Keller, Elisabeth and Kempt, Roman and Khan, Danish and Kick, Matthias and Klein, Benedikt P. and Kloppenburg, Jan and Knoll, Alexander and Knoop, Florian and Knuth, Franz and Köcher, Simone S. and Kockläuner, Jannis and Kokott, Sebastian and Körzdörfer, Thomas and Kowalski, Hagen-Henrik and Kratzer, Peter and Kus, Pavel and Laasner, Raul and Lang, Bruno and Lange, Björn and Langer, Marcel F and Larsen, Ask Hjorth and Lederer, Hermann and Lehtola, Susi and Lenz-Himmer, Maja-Olivia and Leucke, Moritz and Levchenko, Sergey and Lewis, Alan and von Lilienfeld, O. Anatole and Lion, Konstantin and Lipsunen, Werner and Lischner, Johannes and Litman, Yair and Liu, Chi and Liu, Qing-Long and Liu, Songrui and Logsdail, Andrew J. and Lorke, Michael and Lou, Zekun and Mandzhieva, Iuliia and Marek, Andreas and Margraf, Johannes T. and Maurer, Reinhard J. and Melson, Tobias and Merz, Florian and Meyer, Jörg and Michelitsch, Georg S. and Mizoguchi, Teruyasu and Moerman, Evgeny and Morgan, Dylan and Morgenstein, Jack and Moussa, Jonathan and Nair, Akhil S. and Nemec, Lydia and Oberhofer, Harald and Otero-de-La-Roza, Alberto and Panadés-Barrueta, Ramón L. and Patlolla, Thanush and Pogodaeva, Mariia and Pöppl, 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, Ronald and Ren, Xinguo and Reuter, Karsten and Richter, Norina A. and Ringe, Stefan and Rinke, Patrick and Rittmeyer, Simon P. and Rivera-Arrieta, Herzain I. and Ropo, Matti and Rossi, Mariana and Ruiz, Victor and Rybin, Nikita and Sanfilippo, Andrea and Scheffler, Matthias and Scheurer, Christoph and Schober, Christoph and Schubert, Franziska and Shen, Tonghao and Shepard, Christopher and Shang, Honghui and Shibata, Kiyou and Sobolev, Andrei and Song, Ruyi and Soon, Aloysius and Speckhard, Daniel T. and Stishenko, Pavel V. and Stocco, Elia and Tahir, Muhammad N. and Takahara, Izumi and Tang, Jun and Tang, Zechen and Theis, Thomas and Theiss, Franziska and Tkatchenko, Alexandre and Todorović, Milica and Trenins, George and Unke, Oliver T. and Vázquez-Mayagoitia, Álvaro and van Vuren, Oscar and Waldschmidt, Daniel and Wang, Han and Wang, Yanyong and Wieferink, Jürgen and Wilhelm, Jan and Woodley, Scott and Xu, Jianhang and Xu, Yong and Yao, Yi and Yao, Yingyu and Yoon, Mina and Yu, Victor Wen-Zhe and Yuan, Zhenkun and Zacharias, Marios and Zhang, Igor Ying and Zhang, Min-Ye and Zhang, Wentao and Zhang, Xingchen and Zhao, Rundong and Zhao, Shuo and Zhou, Ruiyi and Zhou, Yuanyuan and Zhu, Tong (2026) Roadmap on Advancements of the FHI-aims Software Package. Electronic Structure. ISSN 2516-1075 (In Press) (https://doi.org/10.1088/2516-1075/ae8067)

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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.

ORCID iDs

Abbott, Joseph W., Mera Acosta, Carlos, Akkoush, Alaa, Ambrosetti, Alberto, Atalla, Viktor, Bagrets, Alexej, Behler, Joerg, Berger, Daniel, Bertschi, Hannah, Bieniek, Björn, Björk, Jonas, Blum, Volker, Bohloul, Saeed, Box, Connor L., Boyer, Nicholas James, Brambila, Danilo Simoes, Bramley, Gabriel A., Bryenton, Kyle R., Camarasa-Gómez, María, Carbogno, Christian, Caruso, Fabio, Chutia, Sucismita, Ceriotti, Michele, Csányi, Gábor, Dawson, William, Delesma, Francisco A., Della Sala, Fabio, Delley, Bernard, DiStasio, Robert, Dragoumi, Maria, Driessen, Sander, Dvorak, Marc, Erker, Simon, Evers, Ferdinand, Fabiano, Eduardo, Farrow, Matthew R., Fiebig, Florian, Filser, Jakob, Foppa, Lucas, Gallandi, Lukas, Garcia, Alberto, Gehrke, Ralf, Ghan, Simiam, Ghiringhelli, Luca, Glass, Mark, Goedecker, Stefan, Golze, Dorothea, Gramzow, Matthias, Green, James A., Grisafi, Andrea, Grüneis, Andreas, Günzl, Johannes Jan, Gutzeit, Stefan, Hall, Samuel J., Hanke, Felix, Havu, Ville, He, Xingtao, Hekele, Joscha, Hellman, Olle, Herath, Uthpala, Hermann, Jan, Hernangómez-Pérez, Daniel, Hofmann, Oliver T, Hoja, Johannes, Hollweger, Simon, Hörmann, Lukas, Hourahine, Benjamin ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, How, Wei Bin, Huhn, William P., Hülsberg, Marcel, Jacob, Timo, Panahian Jand, Sara, Jiang, Hongbing, Johnson, Erin, Jürgens, Werner, Kahk, Juhan Matthias, Kanai, Yosuke, Kang, Kisung, Karpov, Petr, Keller, Elisabeth, Kempt, Roman, Khan, Danish, Kick, Matthias, Klein, Benedikt P., Kloppenburg, Jan, Knoll, Alexander, Knoop, Florian, Knuth, Franz, Köcher, Simone S., Kockläuner, Jannis, Kokott, Sebastian, Körzdörfer, Thomas, Kowalski, Hagen-Henrik, Kratzer, Peter, Kus, Pavel, Laasner, Raul, Lang, Bruno, Lange, Björn, Langer, Marcel F, Larsen, Ask Hjorth, Lederer, Hermann, Lehtola, Susi, Lenz-Himmer, Maja-Olivia, Leucke, Moritz, Levchenko, Sergey, Lewis, Alan, von Lilienfeld, O. Anatole, Lion, Konstantin, Lipsunen, Werner, Lischner, Johannes, Litman, Yair, Liu, Chi, Liu, Qing-Long, Liu, Songrui, Logsdail, Andrew J., Lorke, Michael, Lou, Zekun, Mandzhieva, Iuliia, Marek, Andreas, Margraf, Johannes T., Maurer, Reinhard J., Melson, Tobias, Merz, Florian, Meyer, Jörg, Michelitsch, Georg S., Mizoguchi, Teruyasu, Moerman, Evgeny, Morgan, Dylan, Morgenstein, Jack, Moussa, Jonathan, Nair, Akhil S., Nemec, Lydia, Oberhofer, Harald, Otero-de-La-Roza, Alberto, Panadés-Barrueta, Ramón L., Patlolla, Thanush, Pogodaeva, Mariia, Pöppl, Alexander, Price, Alastair J. A., Purcell, Thomas A. R., Quan, Jingkai, Raimbault, Nathaniel, Rampp, Markus, Rasim, Karsten, Redmer, Ronald, Ren, Xinguo, Reuter, Karsten, Richter, Norina A., Ringe, Stefan, Rinke, Patrick, Rittmeyer, Simon P., Rivera-Arrieta, Herzain I., Ropo, Matti, Rossi, Mariana, Ruiz, Victor, Rybin, Nikita, Sanfilippo, Andrea, Scheffler, Matthias, Scheurer, Christoph, Schober, Christoph, Schubert, Franziska, Shen, Tonghao, Shepard, Christopher, Shang, Honghui, Shibata, Kiyou, Sobolev, Andrei, Song, Ruyi, Soon, Aloysius, Speckhard, Daniel T., Stishenko, Pavel V., Stocco, Elia, Tahir, Muhammad N., Takahara, Izumi, Tang, Jun, Tang, Zechen, Theis, Thomas, Theiss, Franziska, Tkatchenko, Alexandre, Todorović, Milica, Trenins, George, Unke, Oliver T., Vázquez-Mayagoitia, Álvaro, van Vuren, Oscar, Waldschmidt, Daniel, Wang, Han, Wang, Yanyong, Wieferink, Jürgen, Wilhelm, Jan, Woodley, Scott, Xu, Jianhang, Xu, Yong, Yao, Yi, Yao, Yingyu, Yoon, Mina, Yu, Victor Wen-Zhe, Yuan, Zhenkun, Zacharias, Marios, Zhang, Igor Ying, Zhang, Min-Ye, Zhang, Wentao, Zhang, Xingchen, Zhao, Rundong, Zhao, Shuo, Zhou, Ruiyi, Zhou, Yuanyuan and Zhu, Tong;
CORE (COnnecting REpositories)