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Roadmap on Advancements of the FHI-aims Software Package

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Main Authors:	Abbott, Joseph W., Acosta, Carlos Mera, Akkoush, Alaa, Ambrosetti, Alberto, Atalla, Viktor, Bagrets, Alexej, Behler, Jörg, Berger, Daniel, Bertschi, Hannah, Bieniek, Björn, Björk, Jonas, Blum, Volker, Bohloul, Saeed, Box, Connor L., Boyer, Nicholas, 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 Jr., Robert A., 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 M., Glass, Mark, Goedecker, Stefan, Golze, Dorothea, Gramzow, Matthias, Green, James A., Grisafi, Andrea, Grüneis, Andreas, Günzl, 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, Ben, How, Wei Bin, Huhn, William P., Hülsberg, Marcel, Jacob, Timo, Jand, Sara Panahian, Jiang, Hong, Johnson, Erin R., Jürgens, Werner, Kahk, J. 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, Kůs, 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, Zhu, Tong
Format:	Preprint
Published:	2025
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
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author	Abbott, Joseph W. Acosta, Carlos Mera Akkoush, Alaa Ambrosetti, Alberto Atalla, Viktor Bagrets, Alexej Behler, Jörg Berger, Daniel Bertschi, Hannah Bieniek, Björn Björk, Jonas Blum, Volker Bohloul, Saeed Box, Connor L. Boyer, Nicholas 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 Jr., Robert A. 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 M. Glass, Mark Goedecker, Stefan Golze, Dorothea Gramzow, Matthias Green, James A. Grisafi, Andrea Grüneis, Andreas Günzl, 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, Ben How, Wei Bin Huhn, William P. Hülsberg, Marcel Jacob, Timo Jand, Sara Panahian Jiang, Hong Johnson, Erin R. Jürgens, Werner Kahk, J. 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 Kůs, 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 Zhu, Tong
author_facet	Abbott, Joseph W. Acosta, Carlos Mera Akkoush, Alaa Ambrosetti, Alberto Atalla, Viktor Bagrets, Alexej Behler, Jörg Berger, Daniel Bertschi, Hannah Bieniek, Björn Björk, Jonas Blum, Volker Bohloul, Saeed Box, Connor L. Boyer, Nicholas 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 Jr., Robert A. 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 M. Glass, Mark Goedecker, Stefan Golze, Dorothea Gramzow, Matthias Green, James A. Grisafi, Andrea Grüneis, Andreas Günzl, 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, Ben How, Wei Bin Huhn, William P. Hülsberg, Marcel Jacob, Timo Jand, Sara Panahian Jiang, Hong Johnson, Erin R. Jürgens, Werner Kahk, J. 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 Kůs, 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 Zhu, Tong
contents	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.
format	Preprint
id	arxiv_https___arxiv_org_abs_2505_00125
institution	arXiv
publishDate	2025
record_format	arxiv
spellingShingle	Roadmap on Advancements of the FHI-aims Software Package Abbott, Joseph W. Acosta, Carlos Mera Akkoush, Alaa Ambrosetti, Alberto Atalla, Viktor Bagrets, Alexej Behler, Jörg Berger, Daniel Bertschi, Hannah Bieniek, Björn Björk, Jonas Blum, Volker Bohloul, Saeed Box, Connor L. Boyer, Nicholas 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 Jr., Robert A. 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 M. Glass, Mark Goedecker, Stefan Golze, Dorothea Gramzow, Matthias Green, James A. Grisafi, Andrea Grüneis, Andreas Günzl, 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, Ben How, Wei Bin Huhn, William P. Hülsberg, Marcel Jacob, Timo Jand, Sara Panahian Jiang, Hong Johnson, Erin R. Jürgens, Werner Kahk, J. 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 Kůs, 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 Zhu, Tong Materials Science Chemical Physics 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.
title	Roadmap on Advancements of the FHI-aims Software Package
topic	Materials Science Chemical Physics
url	https://arxiv.org/abs/2505.00125