QB Ground State Energy Estimation Benchmark

• URL: http://arxiv.org/abs/2508.10873v1
• Date: Thu, 14 Aug 2025 17:45:28 GMT
• Title: QB Ground State Energy Estimation Benchmark
• Authors: Nicole Bellonzi, Joshua T. Cantin, Mohammad Reza Jangrouei, Alexander Kunitsa, Jason Necaise, Nam Nguyen, John Penuel, Maxwell D. Radin, Jhonathan Romero Fontalvo, Rashmi Sundareswara, Linjun Wang, Thomas Watts, Yanbing Zhou, Michael C. Garrett, Adam Holmes, Artur F. Izmaylov, Matthew Otten,
• Abstract summary: Ground State Energy Estimation is a central problem in quantum chemistry and condensed matter physics.<n>This work introduces a structured benchmarking framework for evaluating the performance of both classical and quantum solvers.
• Score: 30.045562070102537
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Ground State Energy Estimation (GSEE) is a central problem in quantum chemistry and condensed matter physics, demanding efficient algorithms to solve complex electronic structure calculations. This work introduces a structured benchmarking framework for evaluating the performance of both classical and quantum solvers on diverse GSEE problem instances. We assess three prominent methods -- Semistochastic Heat-Bath Configuration Interaction (SHCI), Density Matrix Renormalization Group (DMRG), and Double-Factorized Quantum Phase Estimation (DF QPE) -- ighlighting their respective strengths and limitations. Our results show that fully optimized SHCI achieves near-universal solvability on the benchmark set, DMRG excels for low-entanglement systems, and DF QPE is currently constrained by hardware and algorithmic limitations. However, we observe that many benchmark Hamiltonians are drawn from datasets tailored to SHCI and related approaches, introducing a bias that favors classical solvers. To mitigate this, we propose expanding the benchmark suite to include more challenging, strongly correlated systems to enable a more balanced and forward-looking evaluation of solver capabilities. As quantum hardware and algorithms improve, this benchmarking framework will serve as a vital tool for tracking progress and identifying domains where quantum methods may surpass classical techniques. The QB-GSEE benchmark repository is openly available at https://github.com/isi-usc-edu/qb-gsee-benchmark [1]. By maintaining a scalable and open resource, we aim to accelerate innovation in computational quantum chemistry and quantum computing.

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