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@ARTICLE{Abbott:1050123,
      author       = {Abbott, Joseph W. and Acosta, Carlos Mera and Akkoush, Alaa
                      and Ambrosetti, Alberto and Atalla, Viktor and Bagrets,
                      Alexej and Behler, Jörg and Berger, Daniel and Bieniek,
                      Björn and Björk, Jonas and Blum, Volker and Bohloul, Saeed
                      and Box, Connor L. and Boyer, Nicholas 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 A. 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 M. and Glass, Mark and Goedecker, Stefan
                      and Golze, Dorothea and Gramzow, Matthias and Green, James
                      A. and Grisafi, Andrea and Grüneis, Andreas and Günzl, 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, Ben and How, Wei Bin and Huhn, William P. and
                      Hülsberg, Marcel and Jacob, Timo and Jand, Sara Panahian
                      and Jiang, Hong and Johnson, Erin R. and Jürgens, Werner
                      and Kahk, J. 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 Kůs, 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 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 Scheffler,
                      Matthias and Sanfilippo, Andrea 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 Tahir,
                      Muhammad 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
                      Waldschmidt, Daniel and van Vuren, Oscar 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 Zhao, Rundong and Zhao,
                      Shuo and Zhou, Ruiyi and Zhou, Yuanyuan and Zhu, Tong},
      title        = {{R}oadmap on {A}dvancements of the {FHI}-aims {S}oftware
                      {P}ackage},
      reportid     = {FZJ-2025-05831, arXiv:2505.00125},
      year         = {2025},
      note         = {arXiv admin note: Includes articles arXiv:2502.02460,
                      arXiv:2501.02550, arXiv:2411.01680, arXiv:2501.16091,
                      arXiv:2411.04951},
      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.},
      cin          = {IET-1},
      cid          = {I:(DE-Juel1)IET-1-20110218},
      pnm          = {1223 - Batteries in Application (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1223},
      typ          = {PUB:(DE-HGF)25},
      eprint       = {2505.00125},
      howpublished = {arXiv:2505.00125},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2505.00125;\%\%$},
      url          = {https://juser.fz-juelich.de/record/1050123},
}