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References

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). http://dx.doi.org/10.1016/j.jcp.2009.08.008

  • 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). http://dx.doi.org/10.1088/1367-2630/17/9/093020

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). http://dx.doi.org/10.1016/j.cpc.2015.02.021

  • 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). http://stacks.iop.org/0953-8984/26/213201

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). https://pure.mpg.de/pubman/item/item_3221243_2/component/file_3221686/APC-36-APC200095.pdf

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 . https://doi.org/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). https://dx.doi.org/10.1016/j.cpc.2020.107459

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). https://doi.org/10.1016/j.cpc.2020.107808

  • 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). https://doi.org/10.1016/j.cpc.2020.107314