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