Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Scaling Up Dynamics Simulation of Open Quantum Systems on NISQ computers

Gajewski, Marvin, Somoza, Alejandro, Horstmann, Birger

Published May 20, 2025• 0 citations
OpenAlex

Abstract

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.

Related papers

Simulation of Electron Transfer on Noisy Quantum Computers

Marvin Gajewski, Alejandro D. Somoza, Birger Horstmann

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)

•Jul 8, 2026•0 citations

Simulating Electron Transfer on Noisy Quantum Computers

Gajewski, Marvin, Somoza, Alejandro, Horstmann, Birger

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.

•Nov 24, 2025•0 citations

Simulating electron transfer on noisy quantum computers

Marvin Gajewski, Alejandro D. Somoza, Gary Schmiedinghoff +3 more

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.

•Jan 1, 2026•0 citations

Simulating electron transfer on noisy quantum computers

Marvin Gajewski, Alejandro D. Somoza, Gary Schmiedinghoff +3 more

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.

arXiv:2508.18141•Nature Communications•May 28, 2026•1 citation

Simulating Chemical Dynamics on Noisy Quantum Computers

Marvin Gajewski, Alejandro D. Somoza, Birger Horstmann

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.

•Jun 3, 2026•0 citations

Efficient quantum simulation of open quantum system dynamics on noisy quantum computers

Shin Sun, Li-Chai Shih, Yuan‐Chung Cheng

Abstract Quantum simulation represents the most promising quantum application to demonstrate quantum advantage on near-term noisy intermediate-scale quantum (NISQ) computers, yet available quantum simulation algorithms are prone to errors and thus difficult to realize with limited circuit depth on nowadays quantum devices. Herein, we propose a novel scheme to utilize intrinsic gate errors of NISQ devices to enable controllable simulation of open quantum system dynamics without ancillary qubits or explicit bath engineering, thus turning unwanted quantum noises into useful quantum resources. Specifically, we simulate the energy transfer process in a photosynthetic dimer system on IBM-Q cloud. By employing tailored decoherence-inducing gates, we show that quantum dissipative dynamics can be simulated efficiently across coherent-to-incoherent regimes with results comparable to those of the numerically exact classical method. Moreover, we demonstrate a calibration routine that enables consistent and predictive simulations of open-quantum system dynamics in the intermediate coupling regime. This work provides a new direction for quantum advantage in the NISQ era.

arXiv:2106.12882•Physica Scripta•Jan 8, 2024•16 citations
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.
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 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.
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 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 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.
Abstract Quantum simulation represents the most promising quantum application to demonstrate quantum advantage on near-term noisy intermediate-scale quantum (NISQ) computers, yet available quantum simulation algorithms are prone to errors and thus difficult to realize with limited circuit depth on nowadays quantum devices. Herein, we propose a novel scheme to utilize intrinsic gate errors of NISQ devices to enable controllable simulation of open quantum system dynamics without ancillary qubits or explicit bath engineering, thus turning unwanted quantum noises into useful quantum resources. Specifically, we simulate the energy transfer process in a photosynthetic dimer system on IBM-Q cloud. By employing tailored decoherence-inducing gates, we show that quantum dissipative dynamics can be simulated efficiently across coherent-to-incoherent regimes with results comparable to those of the numerically exact classical method. Moreover, we demonstrate a calibration routine that enables consistent and predictive simulations of open-quantum system dynamics in the intermediate coupling regime. This work provides a new direction for quantum advantage in the NISQ era.