Tensor Network State Algorithms on AI Accelerators

Menczer, Andor; Legeza, Örs

doi:10.1021/acs.jctc.4c00800

Title: Tensor Network State Algorithms on AI Accelerators

Journal Article · 14 October 2024 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.4c00800 · OSTI ID:2467563

Menczer, Andor ^[1];

^[2]

Strongly Correlated Systems “Lendület” Research Group, Wigner Research Centre for Physics, H-1525 Budapest, Hungary, Eötvös Loránd University, Pázmány Péter Sétány 1/C, 1117 Budapest, Hungary
Strongly Correlated Systems “Lendület” Research Group, Wigner Research Centre for Physics, H-1525 Budapest, Hungary, Institute for Advanced Study, Technical University of Munich, Lichtenbergstrasse 2a, 85748 Garching, Germany

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Sponsoring Organization:: USDOE

OSTI ID:: 2467563

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 20 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (63)

Massively parallel quantum chemical density matrix renormalization group method Brabec, Jiri; Brandejs, Jan; Kowalski, Karol Journal of Computational Chemistry, Vol. 42, Issue 8 https://doi.org/10.1002/jcc.26476	journal	December 2020
Tensor product methods and entanglement optimization for ab initio quantum chemistry Szalay, Szilárd; Pfeffer, Max; Murg, Valentin International Journal of Quantum Chemistry, Vol. 115, Issue 19 https://doi.org/10.1002/qua.24898	journal	May 2015
Compressing multireference character of wave functions via fermionic mode optimization Máté, Mihály; Petrov, Klára; Szalay, Szilárd Journal of Mathematical Chemistry, Vol. 61, Issue 2 https://doi.org/10.1007/s10910-022-01379-y	journal	July 2022
The density-matrix renormalization group in the age of matrix product states Schollwöck, Ulrich Annals of Physics, Vol. 326, Issue 1 https://doi.org/10.1016/j.aop.2010.09.012	journal	January 2011
Non-abelian symmetries in tensor networks: A quantum symmetry space approach Weichselbaum, Andreas Annals of Physics, Vol. 327, Issue 12 https://doi.org/10.1016/j.aop.2012.07.009	journal	December 2012
A practical introduction to tensor networks: Matrix product states and projected entangled pair states Orús, Román Annals of Physics, Vol. 349 https://doi.org/10.1016/j.aop.2014.06.013	journal	October 2014
The density matrix renormalization group algorithm on kilo-processor architectures: Implementation and trade-offs Nemes, Csaba; Barcza, Gergely; Nagy, Zoltán Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.021	journal	June 2014
Parallelization strategies for density matrix renormalization group algorithms on shared-memory systems Hager, G.; Jeckelmann, E.; Fehske, H. Journal of Computational Physics, Vol. 194, Issue 2 https://doi.org/10.1016/j.jcp.2003.09.018	journal	March 2004
DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride Barcza, Gergely; Ivády, Viktor; Szilvási, Tibor Journal of Chemical Theory and Computation, Vol. 17, Issue 2 https://doi.org/10.1021/acs.jctc.0c00809	journal	January 2021
Three-Legged Tree Tensor Networks with SU(2) and Molecular Point Group Symmetry Gunst, Klaas; Verstraete, Frank; Van Neck, Dimitri Journal of Chemical Theory and Computation, Vol. 15, Issue 5 https://doi.org/10.1021/acs.jctc.9b00071	journal	April 2019
Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage Hoffman, Brian M.; Lukoyanov, Dmitriy; Yang, Zhi-Yong Chemical Reviews, Vol. 114, Issue 8 https://doi.org/10.1021/cr400641x	journal	January 2014
Tensor numerical methods in quantum chemistry: from Hartree–Fock to excitation energies Khoromskaia, Venera; Khoromskij, Boris N. Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP01215E	journal	January 2015
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve Chan, Garnet Kin-Lic; Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 121, Issue 13 https://doi.org/10.1063/1.1783212	journal	October 2004
Diagonalization- and Numerical Renormalization-Group-Based Methods for Interacting Quantum Systems Noack, Reinhard M. LECTURES ON THE PHYSICS OF HIGHLY CORRELATED ELECTRON SYSTEMS IX: Ninth Training Course in the Physics of Correlated Electron Systems and High-Tc Superconductors, AIP Conference Proceedings https://doi.org/10.1063/1.2080349	conference	January 2005
Spin-adapted density matrix renormalization group algorithms for quantum chemistry Sharma, Sandeep; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 136, Issue 12 https://doi.org/10.1063/1.3695642	journal	March 2012
Ab initio quantum chemistry using the density matrix renormalization group White, Steven R.; Martin, Richard L. The Journal of Chemical Physics, Vol. 110, Issue 9 https://doi.org/10.1063/1.478295	journal	March 1999
Communication: Four-component density matrix renormalization group Knecht, Stefan; Legeza, Örs; Reiher, Markus The Journal of Chemical Physics, Vol. 140, Issue 4 https://doi.org/10.1063/1.4862495	journal	January 2014
An efficient matrix product operator representation of the quantum chemical Hamiltonian Keller, Sebastian; Dolfi, Michele; Troyer, Matthias The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4939000	journal	December 2015
Spin-adapted matrix product states and operators Keller, Sebastian; Reiher, Markus The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944921	journal	April 2016
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki The Journal of Chemical Physics, Vol. 145, Issue 1 https://doi.org/10.1063/1.4955108	journal	July 2016
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations Li, Zhendong; Li, Junhao; Dattani, Nikesh S. The Journal of Chemical Physics, Vol. 150, Issue 2 https://doi.org/10.1063/1.5063376	journal	January 2019
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges Baiardi, Alberto; Reiher, Markus The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5129672	journal	January 2020
NECI: N -Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods Guther, Kai; Anderson, Robert J.; Blunt, Nick S. The Journal of Chemical Physics, Vol. 153, Issue 3 https://doi.org/10.1063/5.0005754	journal	July 2020
Low communication high performance ab initio density matrix renormalization group algorithms Zhai, Huanchen; Chan, Garnet Kin-Lic The Journal of Chemical Physics, Vol. 154, Issue 22 https://doi.org/10.1063/5.0050902	journal	June 2021
Elucidating reaction mechanisms on quantum computers Reiher, Markus; Wiebe, Nathan; Svore, Krysta M. Proceedings of the National Academy of Sciences, Vol. 114, Issue 29 https://doi.org/10.1073/pnas.1619152114	journal	July 2017
Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems Verstraete, F.; Murg, V.; Cirac, J. I. Advances in Physics, Vol. 57, Issue 2 https://doi.org/10.1080/14789940801912366	journal	March 2008
The density matrix renormalization group for finite fermi systems Dukelsky, Jorge; Pittel, Stuart Reports on Progress in Physics, Vol. 67, Issue 4 https://doi.org/10.1088/0034-4885/67/4/R02	journal	March 2004
From density-matrix renormalization group to matrix product states McCulloch, Ian P. Journal of Statistical Mechanics: Theory and Experiment, Vol. 2007, Issue 10 https://doi.org/10.1088/1742-5468/2007/10/P10014	journal	October 2007
Density Matrix Renormalization Group with Tensor Processing Units Ganahl, Martin; Beall, Jackson; Hauru, Markus PRX Quantum, Vol. 4, Issue 1 https://doi.org/10.1103/PRXQuantum.4.010317	journal	February 2023
The Theory of Positrons Feynman, R. P. Physical Review, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRev.76.749	journal	September 1949
Role of the pair potential for the saturation of generalized Pauli constraints Legeza, Örs; Schilling, Christian Physical Review A, Vol. 97, Issue 5 https://doi.org/10.1103/PhysRevA.97.052105	journal	May 2018
Spin fluctuations after quantum quenches in the S = 1 Haldane chain: Numerical validation of the semi-semiclassical theory Werner, Miklós Antal; Moca, Cătălin Paşcu; Legeza, Örs Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/PhysRevB.100.035401	journal	July 2019
Parallel time-dependent variational principle algorithm for matrix product states Secular, Paul; Gourianov, Nikita; Lubasch, Michael Physical Review B, Vol. 101, Issue 23 https://doi.org/10.1103/PhysRevB.101.235123	journal	June 2020
Quantum quench and charge oscillations in the SU(3) Hubbard model: A test of time evolving block decimation with general non-Abelian symmetries Werner, Miklós Antal; Moca, Cătălin Paşcu; Legeza, Örs Physical Review B, Vol. 102, Issue 15 https://doi.org/10.1103/PhysRevB.102.155108	journal	October 2020
Density-matrix renormalization-group method in momentum space Xiang, T. Physical Review B, Vol. 53, Issue 16 https://doi.org/10.1103/PhysRevB.53.R10445	journal	April 1996
Controlling the accuracy of the density-matrix renormalization-group method: The dynamical block state selection approach Legeza, Ö.; Röder, J.; Hess, B. A. Physical Review B, Vol. 67, Issue 12 https://doi.org/10.1103/PhysRevB.67.125114	journal	March 2003
Optimizing the density-matrix renormalization group method using quantum information entropy Legeza, Ö.; Sólyom, J. Physical Review B, Vol. 68, Issue 19 https://doi.org/10.1103/PhysRevB.68.195116	journal	November 2003
Density matrix numerical renormalization group for non-Abelian symmetries Tóth, A. I.; Moca, C. P.; Legeza, Ö. Physical Review B, Vol. 78, Issue 24 https://doi.org/10.1103/PhysRevB.78.245109	journal	December 2008
Tensor network states and algorithms in the presence of a global SU(2) symmetry Singh, Sukhwinder; Vidal, Guifre Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195114	journal	November 2012
SU(3) Anderson impurity model: A numerical renormalization group approach exploiting non-Abelian symmetries Moca, Cătălin Paşcu; Alex, Arne; von Delft, Jan Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195128	journal	November 2012
Real-space parallel density matrix renormalization group Stoudenmire, E. M.; White, Steven R. Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155137	journal	April 2013
Advanced density matrix renormalization group method for nuclear structure calculations Legeza, Ö.; Veis, L.; Poves, A. Physical Review C, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevC.92.051303	journal	November 2015
Fermionic Orbital Optimization in Tensor Network States Krumnow, C.; Veis, L.; Legeza, Ö. Physical Review Letters, Vol. 117, Issue 21 https://doi.org/10.1103/PhysRevLett.117.210402	journal	November 2016
Density matrix formulation for quantum renormalization groups White, Steven R. Physical Review Letters, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevLett.69.2863	journal	November 1992
X-symbols for non-Abelian symmetries in tensor networks Weichselbaum, Andreas Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023385	journal	June 2020
The density-matrix renormalization group Schollwöck, U. Reviews of Modern Physics, Vol. 77, Issue 1 https://doi.org/10.1103/RevModPhys.77.259	journal	April 2005
Sapphire Rapids: The Next-Generation Intel Xeon Scalable Processor Nassif, Nevine; Munch, Ashley O.; Molnar, Carleton L. 2022 IEEE International Solid- State Circuits Conference (ISSCC) https://doi.org/10.1109/ISSCC42614.2022.9731107	conference	February 2022
Zen3: The AMD 2^nd-Generation 7nm x86-64 Microprocessor Core Burd, Thomas; Li, Wilson; Pistole, James 2022 IEEE International Solid- State Circuits Conference (ISSCC) https://doi.org/10.1109/ISSCC42614.2022.9731678	conference	February 2022
“Zen 4”: The AMD 5nm 5.7GHz x86-64 Microprocessor Core Munger, Benjamin; Wilcox, Kathy; Sniderman, Jeshuah 2023 IEEE International Solid- State Circuits Conference (ISSCC) https://doi.org/10.1109/ISSCC42615.2023.10067540	conference	February 2023
Nvidia Hopper GPU and Grace CPU Highlights Elster, Anne C.; Haugdahl, Tor A. Computing in Science & Engineering, Vol. 24, Issue 2 https://doi.org/10.1109/MCSE.2022.3163817	journal	March 2022
Imaging the electronic Wigner crystal in one dimension Shapir, I.; Hamo, A.; Pecker, S. Science, Vol. 364, Issue 6443 https://doi.org/10.1126/science.aat0905	journal	May 2019
The density matrix renormalization group for ab initio quantum chemistry Wouters, Sebastian; Van Neck, Dimitri The European Physical Journal D, Vol. 68, Issue 9 https://doi.org/10.1140/epjd/e2014-50500-1	journal	September 2014
Quantum Theory of Angular Momentum Varshalovich, D. A.; Moskalev, A. N.; Khersonskii, V. K. https://doi.org/10.1142/0270	book	October 1988
A domain-specific supercomputer for training deep neural networks Jouppi, Norman P.; Yoon, Doe Hyun; Kurian, George Communications of the ACM, Vol. 63, Issue 7 https://doi.org/10.1145/3360307	journal	June 2020
Benchmarking the Nvidia GPU Lineage Svedin, Martin; Chien, Steven W. D.; Chikafa, Gibson Proceedings of the 11th International Symposium on Highly Efficient Accelerators and Reconfigurable Technologies https://doi.org/10.1145/3468044.3468053	conference	June 2021
The non-Abelian density matrix renormalization group algorithm McCulloch, I. P.; Gulácsi, M. Europhysics Letters (EPL), Vol. 57, Issue 6 https://doi.org/10.1209/epl/i2002-00393-0	journal	March 2002
Abelian and non-abelian symmetries in infinite projected entangled pair states Hubig, Claudius SciPost Physics, Vol. 5, Issue 5 https://doi.org/10.21468/SciPostPhys.5.5.047	journal	January 2018
Hyper-optimized tensor network contraction Gray, Johnnie; Kourtis, Stefanos Quantum, Vol. 5 https://doi.org/10.22331/q-2021-03-15-410	journal	March 2021
ExaTN: Scalable GPU-Accelerated High-Performance Processing of General Tensor Networks at Exascale Lyakh, Dmitry I.; Nguyen, Thien; Claudino, Daniel Frontiers in Applied Mathematics and Statistics, Vol. 8 https://doi.org/10.3389/fams.2022.838601	journal	July 2022
Manual for the Flexible DM-NRG code Legeza, O.; Moca, C. P.; Toth, A. I. arXiv https://doi.org/10.48550/arXiv.0809.3143	preprint	January 2008
A Herculean task: Classical simulation of quantum computers Xu, Xiaosi; Benjamin, Simon; Sun, Jinzhao arXiv https://doi.org/10.48550/arXiv.2302.08880	preprint	January 2023
Global fermionic mode optimization via swap gates Friesecke, Gero; Werner, Miklós Antal; Kapás, Kornél arXiv https://doi.org/10.48550/arXiv.2406.03449	preprint	January 2024
Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node Menczer, Andor; van Damme, Maarten; Rask, Alan arXiv https://doi.org/10.48550/arXiv.2407.07411	preprint	January 2024

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