Roadmap on Advancements of the FHI-aims Software Package
Stefan Ringe George Trenins Oliver T. Unke álvaro Vázquez-Mayagoitia Oscar van Vuren Daniel Waldschmidt Han Wang Yanyong Wang Jürgen Wieferink Jan Wilhelm Scott Woodley Jianhang Xu Yong Xu Yi Yao Yingyu Yao Mina Yoon Victor Wen-zhe Yu Zhenkun Yuan Marios Zacharias Igor Ying Zhang Min-Ye Zhang Wentao Zhang Rundong Zhao Shuo Zhao Ruiyi Zhou Yuanyuan Zhou Tong Zhu James A. Green Andrea Grisafi Andreas Grüneis Jan Günzl Stefan Gutzeit Samuel J. Hall Felix Hanke Ville Havu Xingtao He Joscha Hekele Olle Hellman Uthpala Herath Jan Hermann Daniel Hernangómez-Pérez Oliver T. Hofmann Johannes Hoja Simon Hollweger Lukas H?rmann Ben Hourahine Wei Bin How William P. Huhn Marcel Hülsberg Timo Jacob Sara Panahian Jand Hong Jiang Erin R. Johnson Werner Jürgens J. Matthias Kahk Yosuke Kanai Kisung Kang Petr Karpov Elisabeth Keller Roman Kempt Danish Khan Matthias Kick Benedikt P. Klein Jan Kloppenburg Alexander Knoll Florian Knoop Franz Knuth Simone S. K?cher Jannis Kockl?uner Sebastian Kokott Thomas K?rzd?rfer Florian Merz J?rg Meyer Georg S. Michelitsch Teruyasu Mizoguchi Evgeny Moerman Dylan Morgan Jack Morgenstein Jonathan Moussa Akhil S. Nair Lydia Nemec Hagen-Henrik Kowalski Peter Kratzer Pavel K?s Raul Laasner Bruno Lang Bj?rn Lange Marcel F. Langer Ask Hjorth Larsen Harald Oberhofer Alberto Otero-de-la-Roza Ramón L. Panadés-Barrueta Thanush Patlolla Mariia Pogodaeva Alexander P?ppl Alastair J. A. Price Thomas A. R. Purcell Jingkai Quan Nathaniel Raimbault Markus Rampp Karsten Rasim Ronald Redmer Xinguo Ren Karsten Reuter Norina A. Richter Patrick Rinke Simon P. Rittmeyer Herzain I. Rivera-Arrieta Matti Ropo Mariana Rossi Victor Ruiz Nikita Rybin Andrea Sanfilippo Matthias Scheffler Christoph Scheurer Christoph Schober Franziska Schubert Tonghao Shen Christopher Shepard Honghui Shang Kiyou Shibata Andrei Sobolev Ruyi Song Aloysius Soon Daniel T. Speckhard Pavel V. Stishenko Muhammad Tahir Izumi Takahara Jun Tang Zechen Tang Thomas Theis Franziska Theiss Alexandre Tkatchenko Milica Todorovi? Hermann Lederer Susi Lehtola Maja-Olivia Lenz-Himmer Moritz Leucke Sergey Levchenko Alan Lewis O. Anatole von Lilienfeld Konstantin Lion Werner Lipsunen Johannes Lischner Yair Litman Chi Liu Qing-Long Liu Andrew J. Logsdail Michael Lorke Zekun Lou Iuliia Mandzhieva Andreas Marek Johannes T. Margraf Reinhard J. Maurer Tobias Melson Joseph W. Abbott Carlos Mera Acosta Alaa Akkoush Alberto Ambrosetti Viktor Atalla Alexej Bagrets J?rg Behler Daniel Berger Bj?rn Bieniek Jonas Bj?rk Volker Blum Saeed Bohloul Connor L. Box Nicholas Boyer Danilo Simoes Brambila Gabriel A. Bramley Kyle R. Bryenton María Camarasa-Gómez Christian Carbogno Fabio Caruso Sucismita Chutia Michele Ceriotti Gábor Csányi William Dawson Francisco A. Delesma Fabio Della Sala Bernard Delley Robert A. DiStasio Maria Dragoumi Sander Driessen Marc Dvorak Simon Erker Ferdinand Evers Eduardo Fabiano Matthew R. Farrow Florian Fiebig Jakob Filser Lucas Foppa Lukas Gallandi Alberto Garcia Ralf Gehrke Simiam Ghan Luca M. Ghiringhelli Mark Glass Stefan Goedecker Dorothea Golze Matthias Gramzow
作者信息
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.引用本文复制引用
Stefan Ringe,George Trenins,Oliver T. Unke,álvaro Vázquez-Mayagoitia,Oscar van Vuren,Daniel Waldschmidt,Han Wang,Yanyong Wang,Jürgen Wieferink,Jan Wilhelm,Scott Woodley,Jianhang Xu,Yong Xu,Yi Yao,Yingyu Yao,Mina Yoon,Victor Wen-zhe Yu,Zhenkun Yuan,Marios Zacharias,Igor Ying Zhang,Min-Ye Zhang,Wentao Zhang,Rundong Zhao,Shuo Zhao,Ruiyi Zhou,Yuanyuan Zhou,Tong Zhu,James A. Green,Andrea Grisafi,Andreas Grüneis,Jan Günzl,Stefan Gutzeit,Samuel J. Hall,Felix Hanke,Ville Havu,Xingtao He,Joscha Hekele,Olle Hellman,Uthpala Herath,Jan Hermann,Daniel Hernangómez-Pérez,Oliver T. Hofmann,Johannes Hoja,Simon Hollweger,Lukas H?rmann,Ben Hourahine,Wei Bin How,William P. Huhn,Marcel Hülsberg,Timo Jacob,Sara Panahian Jand,Hong Jiang,Erin R. Johnson,Werner Jürgens,J. Matthias Kahk,Yosuke Kanai,Kisung Kang,Petr Karpov,Elisabeth Keller,Roman Kempt,Danish Khan,Matthias Kick,Benedikt P. Klein,Jan Kloppenburg,Alexander Knoll,Florian Knoop,Franz Knuth,Simone S. K?cher,Jannis Kockl?uner,Sebastian Kokott,Thomas K?rzd?rfer,Florian Merz,J?rg Meyer,Georg S. Michelitsch,Teruyasu Mizoguchi,Evgeny Moerman,Dylan Morgan,Jack Morgenstein,Jonathan Moussa,Akhil S. Nair,Lydia Nemec,Hagen-Henrik Kowalski,Peter Kratzer,Pavel K?s,Raul Laasner,Bruno Lang,Bj?rn Lange,Marcel F. Langer,Ask Hjorth Larsen,Harald Oberhofer,Alberto Otero-de-la-Roza,Ramón L. Panadés-Barrueta,Thanush Patlolla,Mariia Pogodaeva,Alexander P?ppl,Alastair J. A. Price,Thomas A. R. Purcell,Jingkai Quan,Nathaniel Raimbault,Markus Rampp,Karsten Rasim,Ronald Redmer,Xinguo Ren,Karsten Reuter,Norina A. Richter,Patrick Rinke,Simon P. Rittmeyer,Herzain I. Rivera-Arrieta,Matti Ropo,Mariana Rossi,Victor Ruiz,Nikita Rybin,Andrea Sanfilippo,Matthias Scheffler,Christoph Scheurer,Christoph Schober,Franziska Schubert,Tonghao Shen,Christopher Shepard,Honghui Shang,Kiyou Shibata,Andrei Sobolev,Ruyi Song,Aloysius Soon,Daniel T. Speckhard,Pavel V. Stishenko,Muhammad Tahir,Izumi Takahara,Jun Tang,Zechen Tang,Thomas Theis,Franziska Theiss,Alexandre Tkatchenko,Milica Todorovi?,Hermann Lederer,Susi Lehtola,Maja-Olivia Lenz-Himmer,Moritz Leucke,Sergey Levchenko,Alan Lewis,O. Anatole von Lilienfeld,Konstantin Lion,Werner Lipsunen,Johannes Lischner,Yair Litman,Chi Liu,Qing-Long Liu,Andrew J. Logsdail,Michael Lorke,Zekun Lou,Iuliia Mandzhieva,Andreas Marek,Johannes T. Margraf,Reinhard J. Maurer,Tobias Melson,Joseph W. Abbott,Carlos Mera Acosta,Alaa Akkoush,Alberto Ambrosetti,Viktor Atalla,Alexej Bagrets,J?rg Behler,Daniel Berger,Bj?rn Bieniek,Jonas Bj?rk,Volker Blum,Saeed Bohloul,Connor L. Box,Nicholas Boyer,Danilo Simoes Brambila,Gabriel A. Bramley,Kyle R. Bryenton,María Camarasa-Gómez,Christian Carbogno,Fabio Caruso,Sucismita Chutia,Michele Ceriotti,Gábor Csányi,William Dawson,Francisco A. Delesma,Fabio Della Sala,Bernard Delley,Robert A. DiStasio,Maria Dragoumi,Sander Driessen,Marc Dvorak,Simon Erker,Ferdinand Evers,Eduardo Fabiano,Matthew R. Farrow,Florian Fiebig,Jakob Filser,Lucas Foppa,Lukas Gallandi,Alberto Garcia,Ralf Gehrke,Simiam Ghan,Luca M. Ghiringhelli,Mark Glass,Stefan Goedecker,Dorothea Golze,Matthias Gramzow.Roadmap on Advancements of the FHI-aims Software Package[EB/OL].(2025-04-30)[2026-04-06].https://arxiv.org/abs/2505.00125.学科分类
物理学/化学
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