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arXiv · 2504.17881

phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale

Marek Miller·Jakob Günther·Freek Witteveen·Matthew S. Teynor·Mihael Erakovic·Markus Reiher·Gemma C. Solomon·Matthias Christandl
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Abstract

Classical simulation of quantum computers is essential for designing and benchmarking quantum algorithms. Here we present phase2, a full-state-vector simulator optimised for sequences of many-qubit Pauli rotations on distributed CPU and GPU clusters. Exploiting the common-suffix structure of Pauli-rotation circuits, the implementation reduces inter-node communication and achieves two orders of magnitude speedup for grouped rotations. We demonstrate weak and strong scaling to 40 qubits across 512 NVIDIA H100 GPUs using 32 TB of distributed memory. Applying the simulator to Hamiltonian time evolution of ruthenium-ligand active spaces up to 40 qubits, we find that the empirical Trotter error lies more than two orders of magnitude below the rigorous analytic upper bound for every active space in which the fit converged (up to 32 qubits). Practical circuit depths and simulation costs are therefore substantially smaller than the conservative estimates suggest.

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Marek Miller, Jakob Günther, Freek Witteveen, Matthew S. Teynor, Mihael Erakovic, Markus Reiher, Gemma C. Solomon, Matthias Christandl. 2025-04-24. phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale. https://doi.org/10.1038/s44488-026-00002-2

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