April 20, 2024
Conference Paper

Enabling Scalable VQE Simulation on Leading HPC Systems


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.

Published: April 20, 2024


Wang M., F. Hua, C. Liu, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble, et al. 2023. Enabling Scalable VQE Simulation on Leading HPC Systems. In Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (SC-W 2023), November 12-17, 2023, Denver, CO, 1460–1467. New York, New York:Association for Computing Machinery. PNNL-SA-189179. doi:10.1145/3624062.3624221