FHI-aims 软件包发展路线图
材料科学
2026-04-22 v3 化学物理
摘要
电子结构理论是材料描述，包括其性质和功能的多尺度建模的基础。显然，若基础层面准确性不足，后续任何层面的可靠预测都不太可能实现。FHI-aims 软件包因其可扩展性、数值精度以及对混合函数和范德华相互作用的有效处理，已成为准确自由能计算的颠覆性工具。它在分子、簇和延拓系统（固体和液体）方面保持一致的处理方式。除了 DFT，FHI-aims 还包括量子化学方法、激发态和振动的描述，以及各种类型的传输计算。最近的进展涉及将 FHI-aims 集成到越来越多的工作流程和各种人工智能 (AI) 方法中。本路线图描述了 FHI-aims 的最新技术水平以及当前正在进行或计划中的进展。
引用
@article{arxiv.2505.00125,
title = {Roadmap on Advancements of the FHI-aims Software Package},
author = {Joseph W. Abbott and Carlos Mera Acosta and Alaa Akkoush and Alberto Ambrosetti and Viktor Atalla and Alexej Bagrets and Jörg Behler and Daniel Berger and Hannah Bertschi and Björn Bieniek and Jonas Björk and Volker Blum and Saeed Bohloul and Connor L. Box and Nicholas Boyer and Danilo Simoes Brambila and Gabriel A. Bramley and Kyle R. Bryenton and María Camarasa-Gómez and Christian Carbogno and Fabio Caruso and Sucismita Chutia and Michele Ceriotti and Gábor Csányi and William Dawson and Francisco A. Delesma and Fabio Della Sala and Bernard Delley and Robert A. DiStasio and Maria Dragoumi and Sander Driessen and Marc Dvorak and Simon Erker and Ferdinand Evers and Eduardo Fabiano and Matthew R. Farrow and Florian Fiebig and Jakob Filser and Lucas Foppa and Lukas Gallandi and Alberto Garcia and Ralf Gehrke and Simiam Ghan and Luca M. Ghiringhelli and Mark Glass and Stefan Goedecker and Dorothea Golze and Matthias Gramzow and James A. Green and Andrea Grisafi and Andreas Grüneis and Jan Günzl and Stefan Gutzeit and Samuel J. Hall and Felix Hanke and Ville Havu and Xingtao He and Joscha Hekele and Olle Hellman and Uthpala Herath and Jan Hermann and Daniel Hernangómez-Pérez and Oliver T. Hofmann and Johannes Hoja and Simon Hollweger and Lukas Hörmann and Ben Hourahine and Wei Bin How and William P. Huhn and Marcel Hülsberg and Timo Jacob and Sara Panahian Jand and Hong Jiang and Erin R. Johnson and Werner Jürgens and J. Matthias Kahk and Yosuke Kanai and Kisung Kang and Petr Karpov and Elisabeth Keller and Roman Kempt and Danish Khan and Matthias Kick and Benedikt P. Klein and Jan Kloppenburg and Alexander Knoll and Florian Knoop and Franz Knuth and Simone S. Köcher and Jannis Kockläuner and Sebastian Kokott and Thomas Körzdörfer and Hagen-Henrik Kowalski and Peter Kratzer and Pavel Kůs and Raul Laasner and Bruno Lang and Björn Lange and Marcel F. Langer and Ask Hjorth Larsen and Hermann Lederer and Susi Lehtola and Maja-Olivia Lenz-Himmer and Moritz Leucke and Sergey Levchenko and Alan Lewis and O. Anatole von Lilienfeld and Konstantin Lion and Werner Lipsunen and Johannes Lischner and Yair Litman and Chi Liu and Qing-Long Liu and Songrui Liu and Andrew J. Logsdail and Michael Lorke and Zekun Lou and Iuliia Mandzhieva and Andreas Marek and Johannes T. Margraf and Reinhard J. Maurer and Tobias Melson and Florian Merz and Jörg Meyer and Georg S. Michelitsch and Teruyasu Mizoguchi and Evgeny Moerman and Dylan Morgan and Jack Morgenstein and Jonathan Moussa and Akhil S. Nair and Lydia Nemec and Harald Oberhofer and Alberto Otero-de-la-Roza and Ramón L. Panadés-Barrueta and Thanush Patlolla and Mariia Pogodaeva and Alexander Pöppl and Alastair J. A. Price and Thomas A. R. Purcell and Jingkai Quan and Nathaniel Raimbault and Markus Rampp and Karsten Rasim and Ronald Redmer and Xinguo Ren and Karsten Reuter and Norina A. Richter and Stefan Ringe and Patrick Rinke and Simon P. Rittmeyer and Herzain I. Rivera-Arrieta and Matti Ropo and Mariana Rossi and Victor Ruiz and Nikita Rybin and Andrea Sanfilippo and Matthias Scheffler and Christoph Scheurer and Christoph Schober and Franziska Schubert and Tonghao Shen and Christopher Shepard and Honghui Shang and Kiyou Shibata and Andrei Sobolev and Ruyi Song and Aloysius Soon and Daniel T. Speckhard and Pavel V. Stishenko and Elia Stocco and Muhammad N. Tahir and Izumi Takahara and Jun Tang and Zechen Tang and Thomas Theis and Franziska Theiss and Alexandre Tkatchenko and Milica Todorović and George Trenins and Oliver T. Unke and Álvaro Vázquez-Mayagoitia and Oscar van Vuren and Daniel Waldschmidt and Han Wang and Yanyong Wang and Jürgen Wieferink and Jan Wilhelm and Scott Woodley and Jianhang Xu and Yong Xu and Yi Yao and Yingyu Yao and Mina Yoon and Victor Wen-zhe Yu and Zhenkun Yuan and Marios Zacharias and Igor Ying Zhang and Min-Ye Zhang and Wentao Zhang and Xingchen Zhang and Rundong Zhao and Shuo Zhao and Ruiyi Zhou and Yuanyuan Zhou and Tong Zhu},
journal= {arXiv preprint arXiv:2505.00125},
year = {2026}
}
备注
arXiv admin note: Includes articles arXiv:2502.02460, arXiv:2501.02550, arXiv:2411.01680, arXiv:2501.16091, arXiv:2411.04951