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Simulating Chemical Dynamics on Noisy Quantum Computers

Marvin Gajewski, Alejandro D. Somoza, Birger Horstmann

Published Jun 3, 2026• 0 citations
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Abstract

We present a framework for the digital-analog simulation of Hamiltonians with linear-vibronic coupling (LVC) on quantum computers, and apply it to electron transfer in organic donor-acceptor systems, which present a promising platform for efficient charge separation in organic photovoltaic devices. Our approach turns the noise intrinsic to quantum hardware into a resource to emulate vibrational relaxation. Using superconducting quantum processors, we simulate charge separation from an electron donating thiophene polymer along a one-dimensional chain of fullerene acceptor molecules on, reproducing non-Markovian dynamics and scaling the chain length up to 10 acceptor sites, an unprecedented scale for chemical dynamics on quantum computers. Our model of vibronic electron transfer offers a portable, application-oriented benchmark for simulating long-lived entangled states on NISQ computers.

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We present a framework for the digital-analog simulation of Hamiltonians with linear-vibronic coupling (LVC) on quantum computers, and apply it to electron transfer in organic donor-acceptor systems, which present a promising platform for efficient charge separation in organic photovoltaic devices. Our approach turns the noise intrinsic to quantum hardware into a resource to emulate vibrational relaxation. Using superconducting quantum processors, we simulate charge separation from an electron donating thiophene polymer along a one-dimensional chain of fullerene acceptor molecules on, reproducing non-Markovian dynamics and scaling the chain length up to 10 acceptor sites, an unprecedented scale for chemical dynamics on quantum computers. Our model of vibronic electron transfer offers a portable, application-oriented benchmark for simulating long-lived entangled states on NISQ computers.
While simple spin-boson models have been realized on quantum hardware, simulating extended electronic networks with local vibrational environments remains a fundamental challenge in the presence of non-equilibrium, long-lived electronic-vibrational (vibronic) coherence. We present a framework for the digital-analog simulation of open quantum systems governed by Hamiltonians with linear-vibronic coupling (LVC) and structured vibrational environments. Our approach exploits the intrinsic dissipation of qubits in near-term quantum hardware as a resource to emulate vibrational relaxation, combined with a model-specific error mitigation scheme to filter out noise sources incompatible with the target open system. We validate our strategy by resolving the vibronic transfer spectra of a one-dimensional donor-acceptor chain on IBM superconducting processors, reproducing non-Markovian dynamics and scaling the chain length up to 10 electronic sites, an unprecedented scale for chemical dynamics on quantum computers. Our model of vibronic electron transfer offers a portable, application-oriented benchmark for simulating long-lived entangled states on NISQ computers.
We present a framework [1] for the digital-analog simulation of open quantum systems governed by Hamiltonians with linear-vibronic coupling (LVC) and structured vibrational environments. Our approach exploits the intrinsic dissipation of qubits in near-term quantum hardware as a resource to emulate vibrational relaxation, combined with a model-specific error mitigation scheme to filter out noise sources incompatible with the target open system. We validate our strategy by resolving the vibronic transfer spectra of a one-dimensional donor-acceptor chain on IBM superconducting processors, reproducing non-Markovian dynamics and scaling the chain length up to 10 electronic sites, an unprecedented scale for chemical dynamics on quantum computers. Our model of vibronic electron transfer offers a portable, application-oriented benchmark for simulating long-lived entangled states on NISQ computers. [1] Gajewski et al, Nat. Comm. 17, 4779 (2026)
While simple spin-boson models have been realized on quantum hardware, simulating extended electronic networks with local vibrational environments remains a fundamental challenge in the presence of non-equilibrium, long-lived electronic-vibrational (vibronic) coherence. We present a framework for the digital-analog simulation of open quantum systems governed by Hamiltonians with linear-vibronic coupling (LVC) and structured vibrational environments. Our approach exploits the intrinsic dissipation of qubits in near-term quantum hardware as a resource to emulate vibrational relaxation, combined with a model-specific error mitigation scheme to filter out noise sources incompatible with the target open system. We validate our strategy by resolving the vibronic transfer spectra of a one-dimensional donor-acceptor chain on IBM superconducting processors, reproducing non-Markovian dynamics and scaling the chain length up to 10 electronic sites, an unprecedented scale for chemical dynamics on quantum computers. Our model of vibronic electron transfer offers a portable, application-oriented benchmark for simulating long-lived entangled states on NISQ computers.
While simple spin-boson models have been realized on quantum hardware, simulating extended electronic networks with vibrational environments remains a fundamental challenge in the presence of non-equilibrium, long-lived electronic-vibrational (vibronic) coherence. We present a toolbox for the digital simulation of large open quantum systems with structured environments. It exploits the intrinsic damping of qubits to reproduce vibrational relaxation in combination with a model-specific error mitigation scheme to filter out sources of noise that are not present in the target open system. We simulated a microscopic model of electron-transfer (ET) with a single donor and up to nine acceptor sites on a superconducting processor of IBM, using a model-specific error mitigation scheme. Our results using up to 20 qubits reveal a probability of ET that is well aligned with classical calculations where electronic and vibronic transfer resonances can be identified at the expected driving forces. We conducted 10 independent experiments per system size on different days, accounting for hourly fluctuations in error rates. We find that the most important ingredient for large-scale simulations is a large number of available qubits connected by high-fidelity gates, with coherence times above the threshold set by the target open system. Because the vibronic mechanism of electron transfer is entanglement-driven, our simulation is a natural application-based benchmark, in which the hardware capacity to produce and sustain entanglement is quantified by the maximum system size for which the hardware produces accurate results.
We analyse the performance of noisy, gatebased, digital quantum computers in simulating the dynamics of open quantum systems with electronic-vibrational (vibronic) interactions, where simulating large systems with local, vibrational environments remains a fundamental challenge. We simulated a microscopic model of electrontransfer with a single donor and many acceptor sites, as relevant for electrochemical reactions and solar cells. Our approach takes advantage of the intrinsic dissipation in the quantum processor to simulate the nonequilibrium dynamics of the target physical system. Our results reveal a probability of ET that is well aligned with numerically exact calculations where electronic and vibronic resonances can be identified at the expected driving forces. To access various regimes of electron transfer in quantum simulations, we discuss strategies to engineer the lifetime of vibrational motion and lay out the hardware requirements for scaling up simulations on NISQ computers.
without the separation of electrons and nuclei, by mapping the molecular Hamiltonian to a device with coupled qubits and bosonic modes. We perform a proof-of-principle emulation of our ansatz using a single-mode model system which represents vibronic dynamics of chemical systems, such as nonadiabatic charge transfer involving polarization of the medium, and propose an implementation of our approach on a trapped-ion device. We show that our approach has exponential savings in resource and computational costs compared to the equivalent classical algorithms. Furthermore, our approach has a much smaller resource and implementation scaling than the existing pre-BO quantum algorithms for chemical dynamics. The low cost of our approach will enable an exact treatment of electron-nuclear dynamics on near-term quantum devices.