Enabling Scalable VQE Simulation on Leading HPC Systems

Conference · Fri Nov 17 04:00:00 EST 2023

DOI:https://doi.org/10.1145/3624062.3624221· OSTI ID:2337917

Wang, Meng ^[1]; Hua, Fei ^[1]; Liu, Chenxu ^[1]; Bauman, Nicholas P. ^[1]; Kowalski, Karol ^[1]; Claudino, Daniel ^[2]; Humble, Travis S. ^[2]; Nair, Prashant ^[3]; Li, Ang ^[1]

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1. BATTELLE (PACIFIC NW LAB)
2. Oak Ridge National Laboratory
3. University of British Columbia

Large-scale simulations of quantum circuits pose significant challenges, especially in the context of quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator, called NWQ-Sim, and demonstrate its capability to simulate large quantum chemistry problems on NERSC's Perlmutter supercomputer. Integrating NWQ-Sim with XACC, we have executed QPE and VQE algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources to advance quantum chemistry and other applications of near-term quantum devices.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 2337917
• Report Number(s): PNNL-SA-189179
• Country of Publication: United States
• Language: English