Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

Delgado, Andrea; Date, Prasanna

doi:10.3389/fcomp.2025.1528985

Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

Journal Article · Tue Mar 11 00:00:00 EDT 2025 · Frontiers in Computer Science

DOI:https://doi.org/10.3389/fcomp.2025.1528985· OSTI ID:2538205

Delgado, Andrea ^[1]; ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

As computational demands in scientific applications continue to rise, hybrid high-performance computing (HPC) systems integrating classical and quantum computers (HPC-QC) are emerging as a promising approach to tackling complex computational challenges. One critical area of application is Hamiltonian simulation, a fundamental task in quantum physics and other large-scale scientific domains. This paper investigates strategies for quantum-classical integration to enhance Hamiltonian simulation within hybrid supercomputing environments. By analyzing computational primitives in HPC allocations dedicated to these tasks, we identify key components in Hamiltonian simulation workflows that stand to benefit from quantum acceleration. To this end, we systematically break down the Hamiltonian simulation process into discrete computational phases, highlighting specific primitives that could be effectively offloaded to quantum processors for improved efficiency. Our empirical findings provide insights into system integration, potential offloading techniques, and the challenges of achieving seamless quantum-classical interoperability. We assess the feasibility of quantum-ready primitives within HPC workflows and discuss key barriers such as synchronization, data transfer latency, and algorithmic adaptability. These results contribute to the ongoing development of optimized hybrid solutions, advancing the role of quantum-enhanced computing in scientific research.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2538205

Journal Information:: Frontiers in Computer Science, Journal Name: Frontiers in Computer Science Vol. 7; ISSN 2624-9898

Publisher:: Frontiers Media S.A.Copyright Statement

Country of Publication:: United States

Language:: English

References (53)

Generalized Trotter's formula and systematic approximants of exponential operators and inner derivations with applications to many-body problems Suzuki, Masuo Communications in Mathematical Physics, Vol. 51, Issue 2 https://doi.org/10.1007/BF01609348	journal	June 1976
Neural network representations of quantum many-body states Yang, Ying; Cao, HuaiXin; Zhang, ZhanJun Science China Physics, Mechanics & Astronomy, Vol. 63, Issue 1 https://doi.org/10.1007/s11433-018-9407-5	journal	June 2019
Nuclear matrix elements from lattice QCD for electroweak and beyond-Standard-Model processes Davoudi, Zohreh; Detmold, William; Shanahan, Phiala Physics Reports, Vol. 900 https://doi.org/10.1016/j.physrep.2020.10.004	journal	March 2021
Finite-density lattice QCD and sign problem: Current status and open problems Nagata, Keitaro Progress in Particle and Nuclear Physics, Vol. 127 https://doi.org/10.1016/j.ppnp.2022.103991	journal	November 2022
A variational eigenvalue solver on a photonic quantum processor Peruzzo, Alberto; McClean, Jarrod; Shadbolt, Peter Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5213	journal	July 2014
An adaptive variational algorithm for exact molecular simulations on a quantum computer Grimsley, Harper R.; Economou, Sophia E.; Barnes, Edwin Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10988-2	journal	July 2019
Flexible learning of quantum states with generative query neural networks Zhu, Yan; Wu, Ya-Dong; Bai, Ge Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-33928-z	journal	October 2022
Probabilistic error cancellation with sparse Pauli–Lindblad models on noisy quantum processors van den Berg, Ewout; Minev, Zlatko K.; Kandala, Abhinav Nature Physics, Vol. 19, Issue 8 https://doi.org/10.1038/s41567-023-02042-2	journal	May 2023
Empowering deep neural quantum states through efficient optimization Chen, Ao; Heyl, Markus Nature Physics, Vol. 20, Issue 9 https://doi.org/10.1038/s41567-024-02566-1	journal	July 2024
Combining quantum processors with real-time classical communication Carrera Vazquez, Almudena; Tornow, Caroline; Ristè, Diego Nature, Vol. 636, Issue 8041 https://doi.org/10.1038/s41586-024-08178-2	journal	November 2024
Variational quantum algorithms Cerezo, M.; Arrasmith, Andrew; Babbush, Ryan Nature Reviews Physics, Vol. 3, Issue 9 https://doi.org/10.1038/s42254-021-00348-9	journal	August 2021
Quantum simulation of fundamental particles and forces Bauer, Christian W.; Davoudi, Zohreh; Klco, Natalie Nature Reviews Physics, Vol. 5, Issue 7 https://doi.org/10.1038/s42254-023-00599-8	journal	June 2023
Adiabatic Quantum Simulation of Quantum Chemistry Babbush, Ryan; Love, Peter J.; Aspuru-Guzik, Alán Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06603	journal	October 2014
Quantum computing for fusion energy science applications Joseph, I.; Shi, Y.; Porter, M. D. Physics of Plasmas, Vol. 30, Issue 1 https://doi.org/10.1063/5.0123765	journal	January 2023
A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry Echenique, Pablo; Alonso, J. L. Molecular Physics, Vol. 105, Issue 23-24 https://doi.org/10.1080/00268970701757875	journal	December 2007
Introduction to theoretical and experimental aspects of quantum optimal control Ansel, Q.; Dionis, E.; Arrouas, F. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 57, Issue 13 https://doi.org/10.1088/1361-6455/ad46a5	journal	June 2024
Optimised Trotter decompositions for classical and quantum computing Ostmeyer, Johann Journal of Physics A: Mathematical and Theoretical, Vol. 56, Issue 28 https://doi.org/10.1088/1751-8121/acde7a	journal	June 2023
From architectures to applications: a review of neural quantum states Lange, Hannah; Van de Walle, Anka; Abedinnia, Atiye Quantum Science and Technology, Vol. 9, Issue 4 https://doi.org/10.1088/2058-9565/ad7168	journal	September 2024
Krylov Subspace Methods: Principles and Analysis Liesen, Jörg; Strakos, Zdenek https://doi.org/10.1093/acprof:oso/9780199655410.001.0001	book	January 2012
Quantum Simulation for High-Energy Physics Bauer, Christian W.; Davoudi, Zohreh; Balantekin, A. Baha PRX Quantum, Vol. 4, Issue 2 https://doi.org/10.1103/PRXQuantum.4.027001	journal	May 2023
Quantum Computing for High-Energy Physics: State of the Art and Challenges Di Meglio, Alberto; Jansen, Karl; Tavernelli, Ivano PRX Quantum, Vol. 5, Issue 3 https://doi.org/10.1103/PRXQuantum.5.037001	journal	August 2024
Quantum state preparation by adiabatic evolution with custom gates Coello Pérez, Eduardo A.; Bonitati, Joey; Lee, Dean Physical Review A, Vol. 105, Issue 3 https://doi.org/10.1103/PhysRevA.105.032403	journal	March 2022
Simulating scalar field theories on quantum computers with limited resources Li, Andy C. Y.; Macridin, Alexandru; Mrenna, Stephen Physical Review A, Vol. 107, Issue 3 https://doi.org/10.1103/PhysRevA.107.032603	journal	March 2023
Probabilistic error cancellation for dynamic quantum circuits Gupta, Riddhi S.; van den Berg, Ewout; Takita, Maika Physical Review A, Vol. 109, Issue 6 https://doi.org/10.1103/PhysRevA.109.062617	journal	June 2024
Dynamical decoupling for superconducting qubits: A performance survey Ezzell, Nic; Pokharel, Bibek; Tewala, Lina Physical Review Applied, Vol. 20, Issue 6 https://doi.org/10.1103/PhysRevApplied.20.064027	journal	December 2023
Learning how to dynamically decouple by optimizing rotational gates Rahman, Arefur; Egger, Daniel J.; Arenz, Christian Physical Review Applied, Vol. 22, Issue 5 https://doi.org/10.1103/PhysRevApplied.22.054074	journal	November 2024
Density-matrix algorithms for quantum renormalization groups White, Steven R. Physical Review B, Vol. 48, Issue 14 https://doi.org/10.1103/PhysRevB.48.10345	journal	October 1993
Chebyshev polynomial representation of imaginary-time response functions Gull, Emanuel; Iskakov, Sergei; Krivenko, Igor Physical Review B, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevB.98.075127	journal	August 2018
Error Mitigation for Short-Depth Quantum Circuits Temme, Kristan; Bravyi, Sergey; Gambetta, Jay M. Physical Review Letters, Vol. 119, Issue 18 https://doi.org/10.1103/PhysRevLett.119.180509	journal	November 2017
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
Computational Complexity and Fundamental Limitations to Fermionic Quantum Monte Carlo Simulations Troyer, Matthias; Wiese, Uwe-Jens Physical Review Letters, Vol. 94, Issue 17 https://doi.org/10.1103/PhysRevLett.94.170201	journal	May 2005
Simulating time evolution on distributed quantum computers Buessen, Finn Lasse; Segal, Dvira; Khait, Ilia Physical Review Research, Vol. 5, Issue 2 https://doi.org/10.1103/PhysRevResearch.5.L022003	journal	April 2023
Adiabatic quantum imaginary time evolution Hejazi, Kasra; Motta, Mario; Chan, Garnet Kin-Lic Physical Review Research, Vol. 6, Issue 3 https://doi.org/10.1103/PhysRevResearch.6.033084	journal	July 2024
Trotter error bounds and dynamic multi-product formulas for Hamiltonian simulation Zhuk, Sergiy; Robertson, Niall F.; Bravyi, Sergey Physical Review Research, Vol. 6, Issue 3 https://doi.org/10.1103/PhysRevResearch.6.033309	journal	September 2024
Qubit-Reuse Compilation with Mid-Circuit Measurement and Reset DeCross, Matthew; Chertkov, Eli; Kohagen, Megan Physical Review X, Vol. 13, Issue 4 https://doi.org/10.1103/PhysRevX.13.041057	journal	December 2023
Adiabatic quantum computation Albash, Tameem; Lidar, Daniel A. Reviews of Modern Physics, Vol. 90, Issue 1 https://doi.org/10.1103/RevModPhys.90.015002	journal	January 2018
Complex paths around the sign problem Alexandru, Andrei; Başar, Gökçe; Bedaque, Paulo F. Reviews of Modern Physics, Vol. 94, Issue 1 https://doi.org/10.1103/RevModPhys.94.015006	journal	March 2022
Adaptive Compilation of Multi-Level Quantum Operations Mato, Kevin; Ringbauer, Martin; Hillmich, Stefan 2022 IEEE International Conference on Quantum Computing and Engineering (QCE) https://doi.org/10.1109/QCE53715.2022.00070	conference	September 2022
QuantumAnnealing: A Julia Package for Simulating Dynamics of Transverse Field Ising Models Morrell, Zachary; Vuffray, Marc; Misra, Sidhant 2024 IEEE International Conference on Quantum Computing and Engineering (QCE) https://doi.org/10.1109/QCE60285.2024.00096	conference	September 2024
A Framework for Integrating Quantum Simulation and High Performance Computing Shehata, Amir; Naughton, Thomas; Suh, In-Saeng 2024 IEEE International Conference on Quantum Computing and Engineering (QCE) https://doi.org/10.1109/QCE60285.2024.10296	conference	September 2024
Solving the quantum many-body problem with artificial neural networks Carleo, Giuseppe; Troyer, Matthias Science, Vol. 355, Issue 6325 https://doi.org/10.1126/science.aag2302	journal	February 2017
Quantum computing with and for many-body physics Ayral, Thomas; Besserve, Pauline; Lacroix, Denis The European Physical Journal A, Vol. 59, Issue 10 https://doi.org/10.1140/epja/s10050-023-01141-1	journal	October 2023
Quantum Mini-Apps: A Framework for Developing and Benchmarking Quantum-HPC Applications Saurabh, Nishant; Mantha, Pradeep; Kiwit, Florian J. Proceedings of the 2024 Workshop on High Performance and Quantum Computing Integration https://doi.org/10.1145/3659996.3660036	conference	June 2024
Review on Quantum Computing for Lattice Field Theory Funcke, Lena; Hartung, Tobias; Jansen, Karl Proceedings of The 39th International Symposium on Lattice Field Theory — PoS(LATTICE2022) https://doi.org/10.22323/1.430.0228	conference	February 2023
Quantum Algorithms for Simulating the Lattice Schwinger Model Shaw, Alexander F.; Lougovski, Pavel; Stryker, Jesse R. Quantum, Vol. 4 https://doi.org/10.22331/q-2020-08-10-306	journal	August 2020
Well-conditioned multi-product formulas for hardware-friendly Hamiltonian simulation Carrera Vazquez, Almudena; Egger, Daniel J.; Ochsner, David Quantum, Vol. 7 https://doi.org/10.22331/q-2023-07-25-1067	journal	July 2023
Assessment of the Variational Quantum Eigensolver: Application to the Heisenberg Model Jattana, Manpreet Singh; Jin, Fengping; De Raedt, Hans Frontiers in Physics, Vol. 10 https://doi.org/10.3389/fphy.2022.907160	journal	June 2022
Lattice QCD and Particle Physics Kronfeld, Andreas S.; Bhattacharya, Tanmoy; Blum, Thomas arXiv https://doi.org/10.48550/arXiv.2207.07641	preprint	January 2022
Mitigating the measurement overhead of ADAPT-VQE with optimised informationally complete generalised measurements Nykänen, Anton; Rossi, Matteo A. C.; Borrelli, Elsi-Mari arXiv https://doi.org/10.48550/arXiv.2212.09719	preprint	January 2022
Scalable Quantum Ground State Preparation of the Heisenberg Model: A Variational Quantum Eigensolver Approach Wang, Jinao; Jaiswal, Rimika arXiv https://doi.org/10.48550/arXiv.2308.12020	preprint	January 2023
Simulating 2D lattice gauge theories on a qudit quantum computer Meth, Michael; Haase, Jan F.; Zhang, Jinglei arXiv https://doi.org/10.48550/arXiv.2310.12110	preprint	January 2023
Quantum Algorithms for Simulating Nuclear Effective Field Theories Watson, James D.; Bringewatt, Jacob; Shaw, Alexander F. arXiv https://doi.org/10.48550/arXiv.2312.05344	preprint	January 2023
Comparing Classical and Quantum Ground State Preparation Heuristics Gratsea, Katerina; Kottmann, Jakob S.; Johnson, Peter D. arXiv https://doi.org/10.48550/arXiv.2401.05306	preprint	January 2024

Figures / Tables (8)

Similar Records

Rethinking Programming Paradigms in the QC-HPC Context

Conference · Wed May 01 00:00:00 EDT 2024 · OSTI ID:2376344

Integrating quantum computing resources into scientific HPC ecosystems

Journal Article · Mon Jul 01 20:00:00 EDT 2024 · Future Generations Computer Systems · OSTI ID:2397430

Bridging paradigms: Designing for HPC-Quantum convergence

Journal Article · Fri Jun 27 20:00:00 EDT 2025 · Future Generations Computer Systems · OSTI ID:2573328

Related Subjects

97 MATHEMATICS AND COMPUTING
Hamiltonian simulation
high performance computing
noisy intermediate scale quantum
quantum algorithm
quantum computation (QC)

Defining quantum-ready primitives for hybrid HPC-QC supercomputing: a case study in Hamiltonian simulation

Citation Formats

References (53)

Figures / Tables (8)

Similar Records

Related Subjects