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We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations.
Pierre Hohenberg and Walter Kohn, “Inhomogeneous electron gas,” Physical review 136
1964
Earlier work this paper cites.
Walter Kohn and Lu Jeu Sham, “Self-consistent equations including exchange and correlation effects,” Physical review 140
1965
Earlier work this paper cites.
Steven R. White, “Density matrix formulation for quantum renormalization groups,” Phys. Rev. Lett. 69
1992
Earlier work this paper cites.
A Seidl, Andreas Görling, Peter Vogl, Jacek A Majewski, and Mel Levy, “Generalized kohn-sham schemes and the band-gap problem,” Physical Review B 53
1996
Earlier work this paper cites.
Christopher A White, Benny G Johnson, Peter MW Gill, and Martin Head-Gordon, “Linear scaling density functional calculations via the continuous fast multipole method,” Chemical Physics Letters 253
1996
Earlier work this paper cites.
John P Perdew, Kieron Burke, and Matthias Ernzerhof, “Generalized gradient approximation made simple,” Physical review letters 77
1996
Earlier work this paper cites.
R. A. Van De Geijn and J. Watts, “SUMMA: scalable universal matrix multiplication algorithm,” Concurrency: Practice and Experience 9
1997
Earlier work this paper cites.
Nicholas J Higham, “Stable iterations for the matrix square root,” Numerical Algorithms 15
1997
Earlier work this paper cites.
Adam H. R. Palser and David E. Manolopoulos, “Canonical purification of the density matrix in electronic-structure theory,” Phys. Rev. B 58
1998
Earlier work this paper cites.
E. Anderson, Z. Bai, C. Bischof, S. Blackford, J. Demmel, J. Dongarra, J. Du Croz, A. Greenbaum, S. Hammarling, A. McKenney, and D. Sorensen, LAPACK Users’ Guide , 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999)
1999
Earlier work this paper cites.
José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón, and Daniel Sánchez-Portal, “The SIESTA method for ab initio order-n materials simulation,” Journal of Physics: Condensed Matter 14
2002
Earlier work this paper cites.
Anders M. N. Niklasson, “Expansion algorithm for the density matrix,” Phys. Rev. B 66
2002
Earlier work this paper cites.
Anders M. N. Niklasson, C. J. Tymczak, and Matt Challacombe, “Trace resetting density matrix purification in O(N) self-consistent-field theory,” The Journal of Chemical Physics 118
2003
Earlier work this paper cites.
Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, and Jürg Hutter, “Quickstep: Fast and accurate density functional calculations using a mixed gaussian and plane waves approach,” Computer Physics Communications 167
2005
Earlier work this paper cites.
Leslie Vogt, Roberto Olivares-Amaya, Sean Kermes, Yihan Shao, Carlos Amador-Bedolla, and Alan Aspuru-Guzik, “Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units,” The Journal of Physical Chemistry A 112
2008
Earlier work this paper cites.
Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler, “Ab initio molecular simulations with numeric atom-centered orbitals,” Computer Physics Communications 180
2009
Earlier work this paper cites.
Intel Math Kernel Library. Reference Manual (Intel Corporation, Santa Clara, USA, 2009) iSBN 630813-054US
2009
Earlier work this paper cites.
David R Bowler and T Miyazaki, “Calculations for millions of atoms with density functional theory: linear scaling shows its potential,” Journal of Physics: Condensed Matter 22
2010
Earlier work this paper cites.
DJ Cole, C-K Skylaris, Eeson Rajendra, AR Venkitaraman, and MC Payne, “Protein-protein interactions from linear-scaling first-principles quantum-mechanical calculations,” Europhysics Letters 91
2010
Earlier work this paper cites.
Luigi Genovese, Brice Videau, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, and Jean-François Méhaut, “Daubechies wavelets for high performance electronic structure calculations: The bigdft project,” Comptes Rendus Mécanique 339
2011
Earlier work this paper cites.
Mohamed Hacene, Ani Anciaux-Sedrakian, Xavier Rozanska, Diego Klahr, Thomas Guignon, and Paul Fleurat-Lessard, “Accelerating vasp electronic structure calculations using graphic processing units,” Journal of computational chemistry 33
2012
Earlier work this paper cites.
Elias Rudberg, “Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules,” Journal of Physics: Condensed Matter 24
2012
Earlier work this paper cites.
Greg Lever, Daniel J Cole, Nicholas DM Hine, Peter D Haynes, and Mike C Payne, “Electrostatic considerations affecting the calculated homo–lumo gap in protein molecules,” Journal of Physics: Condensed Matter 25
2013
Earlier work this paper cites.
Jarvist M Frost, Keith T Butler, Federico Brivio, Christopher H Hendon, Mark Van Schilfgaarde, and Aron Walsh, “Atomistic origins of high-performance in hybrid halide perovskite solar cells,” Nano letters 14
2014
Earlier work this paper cites.
Yukihiro Hasegawa, Jun-Ichi Iwata, Miwako Tsuji, Daisuke Takahashi, Atsushi Oshiyama, Kazuo Minami, Taisuke Boku, Hikaru Inoue, Yoshito Kitazawa, Ikuo Miyoshi, and Mitsuo Yokokawa, “Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the k computer,” Int. J. High Perform. Comput. Appl. 28
2014
Cited alongside, same era.
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,” Journal of Physics: Condensed Matter 26
2014
Cited alongside, same era.
Robert O Jones, “Density functional theory: Its origins, rise to prominence, and future,” Reviews of modern physics 87
2015
Cited alongside, same era.
Jaehoon Kim and Yousung Jung, “A perspective on the density matrix purification for linear scaling electronic structure calculations,” Int. J. Quantum Chem (2015), 10.10002/qua.25048
Norman Jouppi, Doe Yoon, George Kurian, Sheng Li, Nishant Patil, James Laudon, Cliff Young, and David Patterson, “A domain-specific supercomputer for training deep neural networks,” Communications of the ACM 63
2020
Later among the works it cites.
Francois Belletti, Davis King, Kun Yang, Roland Nelet, Yusef Shafi, Yi-Fan Shen, and John Anderson, “Tensor processing units for financial monte carlo,” in Proceedings of the 2020 SIAM Conference on Parallel Processing for Scientific Computing (2020) pp. 12–23
2020
Later among the works it cites.
Tianjian Lu, Thibault Marin, Yue Zhuo, Yi-Fan Chen, and Chao Ma, “Accelerating mri reconstruction on tpus,” in 2020 IEEE High Performance Extreme Computing Conference (HPEC) (IEEE, 2020) pp. 1–9
2020
Later among the works it cites.
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2015
Cited alongside, same era.
Gavin O Jones, Alexander Yuen, Rudy J Wojtecki, James L Hedrick, and Jeannette M Garcia, “Computational and experimental investigations of one-step conversion of poly (carbonate) s into value-added poly (aryl ether sulfone) s,” Proceedings of the National Academy of Sciences 113
2016
Cited alongside, same era.
Alexander Urban, Dong-Hwa Seo, and Gerbrand Ceder, “Computational understanding of li-ion batteries,” npj Computational Materials 2
2016
Cited alongside, same era.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, “Gaussian 16 Revision C.01,” (2016), gaussian Inc. Wallingford CT
2016
Cited alongside, same era.
X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukačević, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, and J.W. Zwanziger, “Recent developments in the abinit software package,” Computer Physics Communications 205
2016
Cited alongside, same era.
Martín Abadi, Paul Barham, Jianmin Chen, Zhifeng Chen, Andy Davis, Jeffrey Dean, Matthieu Devin, Sanjay Ghemawat, Geoffrey Irving, Michael Isard, Manjunath Kudlur, Josh Levenberg, Rajat Monga, Sherry Moore, Derek G. Murray, Benoit Steiner, Paul Tucker, Vijay Vasudevan, Pete Warden, Martin Wicke, Yuan Yu, and Xiaoqiang Zheng, “Tensorflow: A system for large-scale machine learning,” in Proceedings of the 12th USENIX Conference on Operating Systems Design and Implementation , OSDI’16 (USENIX Association, USA, 2016) p. 265–283
2016
Cited alongside, same era.
Lionel A. Truflandier, Rivo M. Dianzinga, and David R. Bowler, “Communication: Generalized canonical purification for density matrix minimization,” The Journal of Chemical Physics 144
2016
Cited alongside, same era.
Qiming Sun and Garnet Kin-Lic Chan, “Quantum embedding theories,” Accounts of chemical research 49
2016
Cited alongside, same era.
Jiamei Yu, Lin-Hua Xie, Jian-Rong Li, Yuguang Ma, Jorge M Seminario, and Perla B Balbuena, “Co2 capture and separations using MOFs: computational and experimental studies,” Chemical reviews 117
2017
Cited alongside, same era.
Joseph C. A. Prentice, Jolyon Aarons, James C. Womack, Alice E. A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.-M. Dubois, Kevin K. B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O’Regan, Maximillian J. S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D. M. Hine, Arash A. Mostofi, Mike C. Payne, and Chris-Kriton Skylaris, “The onetep linear-scaling density functional theory program,” The Journal of Chemical Physics 152
2020
Later among the works it cites.
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, and Volker Blum, “Elsi — an open infrastructure for electronic structure solvers,” Computer Physics Communications 256
2020
Later among the works it cites.
B Scott Fales, Ethan R Curtis, K Grace Johnson, Dean Lahana, Stefan Seritan, Yuanheng Wang, Hayley Weir, Todd J Martínez, and Edward G Hohenstein, “Performance of coupled-cluster singles and doubles on modern stream processing architectures,” Journal of Chemical Theory and Computation 16
2020
Later among the works it cites.
Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejón, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sánchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera, “Siesta: Recent developments and applications,” The Journal of Chemical Physics 152
2020
Later among the works it cites.
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, and T. Frauenheim, “Dftb+, a software package for efficient approximate density functional theory based atomistic simulations,” The Journal of Chemical Physics 152
2020
Later among the works it cites.
Gabriele Boschetto, Tieying Xu, Mohamad Yehya, Jérôme Thireau, Alain Lacampagne, Benoit Charlot, Thierry Gil, and Aida Todri-Sanial, “Exploring 1d and 2d nanomaterials for health monitoring wearable devices,” in 2021 IEEE International Conference on Flexible and Printable Sensors and Systems (FLEPS) (IEEE, 2021) pp. 1–4
2021
Later among the works it cites.
Leopold Talirz, Luca M Ghiringhelli, and Berend Smit, “Trends in atomistic simulation software usage,” Living Journal of Computational Molecular Science 3
2021
Later among the works it cites.
Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila-Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder Jr., Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee-Ping Wang, and Todd J. Martínez, “Terachem: A graphical processing unit-accelerated electronic structure package for large-scale ab initio molecular dynamics,” WIREs Computational Molecular Science 11
2021
Later among the works it cites.
2021
Later among the works it cites.
Tianjian Lu, Thibault Marin, Yue Zhuo, Yi-Fan Chen, and Chao Ma, “Nonuniform fast fourier transform on tpus,” in 2021 IEEE 18th International Symposium on Biomedical Imaging (ISBI) (IEEE, 2021) pp. 783–787
2021
Later among the works it cites.
2021
Later among the works it cites.
E. Gustafson, B. Holzman, J. Kowalkowski, H. Lamm, A. Y. Li, G. Perdue, S. V. Isakov, O. Martin, R. Thomson, J. Beall, M. Ganahl, G. Vidal, and E. Peters, “Large scale multi-node simulations of z2 gauge theory quantum circuits using google cloud platform,” in 2021 IEEE/ACM Second International Workshop on Quantum Computing Software (QCS) (IEEE Computer Society, Los Alamitos, CA, USA, 2021) pp. 72–79
2021
Later among the works it cites.
Brian Austin, “Nersc-10 workload analysis (data from 2018),” https://portal.nersc.gov/project/m888/nersc10/workload/N10_Workload_Analysis.latest.pdf , accessed: 11-20-2022
2022
Closest in time.
Qing Wang, Matthias Ihme, Yi-Fan Chen, and John Anderson, “A tensorflow simulation framework for scientific computing of fluid flows on tensor processing units,” Computer Physics Communications , 108292 (2022)
2022
Closest in time.
Alan Morningstar, Markus Hauru, Jackson Beall, Martin Ganahl, Adam GM Lewis, Vedika Khemani, and Guifre Vidal, “Simulation of quantum many-body dynamics with tensor processing units: Floquet prethermalization,” PRX Quantum 3
2022
Closest in time.
Adam GM Lewis, Jackson Beall, Martin Ganahl, Markus Hauru, Shrestha Basu Mallick, and Guifre Vidal, “Large-scale distributed linear algebra with tensor processing units,” Proceedings of the National Academy of Sciences 119
2022
Closest in time.
2022
Closest in time.
Volker Blum, Sebastian Kokott, Mariana Rossi, and Matthias Scheffler, “FHI-AIMS,” https://fhi-aims.org/, accessed: 11-20-2022
2022
Closest in time.
2022
Closest in time.
Daniel Spångberg, “Ergoscf xyz - water clusters,” http://www.ergoscf.org/xyz/h2o.php , accessed: 11-20-2022
2022
Closest in time.