Quantum Pathways to Chemical Dynamics: From Non-Markovian Algorithms to Bosonic Hardware

Simulating chemically relevant quantum dynamics—especially in open, strongly coupled, and non-Markovian regimes—remains a major challenge for classical and quantum methods. This talk presents a unified set of quantum algorithms and hardware-tailored strategies designed to push chemical dynamics into the near-term quantum era.

I first introduce two approaches that extend NISQ devices to non-Markovian open-system dynamics. The first integrates the numerically exact hierarchical equations of motion (HEOM) with quantum circuits, enabling the simulation of arbitrary—non-Lindbladian—quantum master equations. This “quantum HEOM” protocol captures energy and charge-transfer processes in systems such as the carotenoid–porphyrin–C\textsubscript{60} triad and the Fenna–Matthews–Olson complex. The second method uses the generalized quantum master equation (GQME) and the Sz.-Nagy dilation theorem to embed non-unitary propagators into higher-dimensional unitary circuits. We validate this approach on the spin-boson model using current IBM hardware.

Next, I describe a framework for dissipative nonadiabatic vibronic dynamics on hybrid oscillator–qubit circuit QED devices. Mid-circuit measurements and resets allow controlled inclusion of dissipation and dephasing. Simulations of excitation-energy relaxation in a model of photosynthetic chromophores show that realistic device noise remains compatible with chemically meaningful predictions.

Finally, I present a roadmap for simulating reaction dynamics on parametrically driven bosonic Kerr-cat devices. These platforms permit tunable double-well potentials and bath couplings, enabling studies of tunneling, interference, and barrier recrossing. Proton-transfer benchmarks—including malonaldehyde and DNA base pairs—indicate that current Kerr-cat systems already support accurate quantum simulations of reaction dynamics.