Direkt zum Inhalt

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 ; 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 ; Zhu, Tong

Roadmap on Advancements of the FHI-aims Software Package

Artikel

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, 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 und Zhu, Tong (2026) Roadmap on Advancements of the FHI-aims Software Package. Electronic Structure. (Im Druck)

DOI zum Zitieren dieses Dokuments: 10.5283/epub.80894


Zusammenfassung

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 ...

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.



Beteiligte Einrichtungen


Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftElectronic Structure
VerlagIOP Science
Open Access ArtCC-Lizenz
Datum22 Juni 2026
Veröffentlichungsdatum06 Okt 2026 11:44
InstitutionenPhysik > Institut für Theoretische Physik
Identifikationsnummer
WertTyp
10.1088/2516-1075/ae8067DOI
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusIm Druck
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenZum Teil
URN der UB Regensburgurn:nbn:de:bvb:355-epub-808943
Dokumenten-ID80894

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