phase2, Hamiltonian data (Ruthenium complex NKP-1339), simulation results, benchmarks

Numerical data described in:

Marek Miller, Jakob Gunther, Freek Witteveen, Matthew S. Teynor, Mihael Erakovic, Markus Reiher, Gemma C. Solomon, and Matthias Christandl, phase2: Full-State Vector Simulation of Quantum Time Evolution at Scale, arXiv preprint, arXiv:2504.17881.

Use the above reference for citation.

Version 2 adds source data underlying every main-text and supplementary figure, plus derived statistics for the ruthenium complex. Per-file contents:

• q4bio_simul-20250407.csv.gz — SLURM job log for the weak-scaling study (Fig. 1). Columns: system, algo, backend, n_qb, n_cpus, steps, t_run. One row per checkpoint. Gzipped; decompress to recover the ~1.2 GB flat CSV.
• phase2-benchmark_quest.csv — phase2 vs QuEST v3 timings (Fig. 2). Columns: date, arch, backend, n_tasks, n_qb, n_paulirot, t_ms. One row per benchmark cell.
• ruth-group-size-histogram-n40.csv — Pauli common-suffix group sizes for the n = 40 ruthenium-ligand Hamiltonian at k = 5..10 (Fig. 3). Columns: k, group_index, group_size.
• trotter-error-fit.csv — Trotter-error prefactor fit and analytic upper bound vs active space (Fig. 4). Columns: num_orbitals, num_terms_total, num_terms_deterministic, lambda, lambda_R_over_lambda, rpe_rounds, C_gs_fit, a_fit, C_gs_bound, max_circuit.
• single-cpu-benchmark.csv — Baseline per-rotation wall time on a single CPU core: phase2 (1 thread) vs QuEST v3 (16 threads) vs Qiskit Aer (24 threads) on Intel Core i9-12900, 5.00 GHz (Fig. S2). Columns: backend, num_qubits, k, t_nanos.
• ruth-group-size-scaling.csv — Mean and median common-suffix group sizes vs qubit count and suffix length (Fig. S3). Columns: num_qubits, k, avg, median.
• ruth-top-groups-n40-k9.csv — The 30 largest common-suffix Pauli groups at n = 40, k = 9 with their sizes (Table S1).
• ruthenium_ligand.tar.gz — Electronic-structure Hamiltonians for the ruthenium complex NKP-1339 in active spaces CAS_05 through CAS_19 (HDF5 format), plus the QM/MM-optimised atomic coordinates (geom.xyz, 35 atoms, XYZ format, Angstroem). Redistributed under CC BY-NC 4.0.

Analysis code is available at 10.5281/zenodo.15188683.