A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model

Abstract

We introduce population-transfer dynamics as a practical validation observable for active-space-derived reduced Hamiltonians in multistate reaction-center chemistry. Using a cytochrome P450-inspired Fe-complex model, we construct a reaction-coordinate-dependent effective Hamiltonian from state-averaged complete active-space self-consistent field (SA-CASSCF) calculations, map it to a quantum-circuit representation suitable for current hardware, and propagate dynamics from the reactant-side ground state. The reduced Hamiltonian reproduces the SA-CASSCF reference with an RMS deviation of 0.030 eV and a maximum absolute deviation of 0.143 eV. As a dynamics-based diagnostic, the product-manifold population p_P(t) identifies a pronounced near-degeneracy region around x = 0.3, where state mixing is strongest. Classical exact time evolution yields a product population of 0.488 at x = 0.3 after 10 fs, compared with 7.26 x 10^-2 at x = 0.2 and 5.90 x 10^-3 at x = 0.0. To enable execution on current trapped-ion hardware, we examine the trade-off between dynamical fidelity and circuit resources through coupling pruning and first-order Trotterization. A coupling cutoff of 0.02 eV reduces the non-zero coupling set from 32 to 7 while preserving the dominant transfer pathways, and M = 30 provides the best practical operating point. Finally, we demonstrate the workflow on Quantinuum's trapped-ion quantum computer Reimei. The hardware reproduces the key reaction-coordinate trend identified by the classical model, including the maximum at x = 0.3, where the measured product population is 0.42 on hardware and 0.43 on the matched emulator. This work establishes a dynamics-based framework for assessing active-space-derived reduced Hamiltonians and demonstrates chemically interpretable multistate electronic dynamics on current trapped-ion hardware.