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A partial list of main FHI-aims references can be obtained from the basics of running FHI-aims. The following list gathers some of the main references regarding scaling in FHI-aims:

  • Numerical real-space integration in FHI-aims:

Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler, Efficient O(N) integration for all-electron electronic structure calculation using numerically tabulated basis functions. Journal of Computational Physics 228, 8367-8379 (2009).

  • Linear-scaling hybrid density functional theory, including in periodic systems:

Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler, and Volker Blum Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics 17, 093020 (2015).

Sergey Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications 192, 60-69 (2015).

  • High-performance eigenvalue and density matrix solutions using the ELPA eigenvalue solver and the ELSI electronic structure infrastructure:

Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang, Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer, The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science The Journal of Physics: Condensed Matter 26, 213201 (2014).

Hans-Joachim Bungartz, Christian Carbogno, Martin Galgon, Thomas Huckle, Simone Köcher, Hagen-Henrik Kowalski, Pavel Kus, Bruno Lang, Hermann Lederer, Valeriy Manin, Andreas Marek, Karsten Reuter, Michael Rippl, Matthias Scheffler, Christoph Scheurer, ELPA: A parallel solver for the generalized eigenvalue problem. I. Foster et al. (Eds.), Parallel Computing: Technology Trends, 647-668 (IOS Press, 2020).

Victor Wen-zhe Yu, Fabiano Corsetti, Alberto Garcia, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers. Computer Physics Communications 222, 267-285 (2018), DOI: 10.1016/j.cpc.2017.09.007 .

Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, Jose E Roman, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum ELSI--An Open Infrastructure for Electronic Structure Solvers. Computer Physics Communications 256, 107459 (2020).

Victor Wen-zhe Yu, Jonathan Moussa, Pavel Kůs, Andreas Marek, Peter Messmer, Mina Yoon, Hermann Lederer, Volker Blum GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems. Computer Physics Communications 262, 107808 (2021).

  • GPU acceleration of FHI-aims:

William Huhn, Björn Lange, Victor Wen-zhe Yu, Mina Yoon, Volker Blum GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions Computer Physics Communications 254, 107314 (2020).