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Simulating electron transfer on noisy quantum computers
Marvin Gajewski1,2, Alejandro D Somoza3,4, Gary Schmiedinghoff5
1Institute of Engineering Thermodynamics, German Aerospace Center (DLR), Ulm, Germany.
Nature Communications
|May 28, 2026
Summary
Quantum computers can now simulate complex molecular vibrations and electron transfer. This new method uses qubit dissipation to model vibrational relaxation, enabling unprecedented simulations of chemical dynamics on near-term quantum hardware.
Area of Science:
- Quantum Computing
- Computational Chemistry
- Condensed Matter Physics
Background:
- Simulating open quantum systems with electronic-vibrational (vibronic) coherence is challenging for current quantum hardware.
- Existing methods struggle with non-equilibrium dynamics and long-lived vibronic coherence in extended electronic networks.
Purpose of the Study:
- To develop a framework for digital-analog simulation of open quantum systems with linear-vibronic coupling (LVC).
- To leverage intrinsic qubit dissipation as a resource for emulating vibrational relaxation.
- To establish a benchmark for simulating long-lived entangled states on Noisy Intermediate-Scale Quantum (NISQ) computers.
Main Methods:
- Digital-analog quantum simulation framework for open quantum systems.
- Utilizing intrinsic qubit dissipation to model vibrational relaxation.
- Employing model-specific error mitigation for noise filtering.
- Simulating a one-dimensional donor-acceptor chain with up to 10 electronic sites.
Main Results:
- Successfully resolved vibronic transfer spectra of a donor-acceptor chain on IBM superconducting processors.
- Reproduced non-Markovian dynamics characteristic of the simulated system.
- Achieved unprecedented scale for chemical dynamics simulations on quantum computers (10 electronic sites).
Conclusions:
- The proposed framework enables accurate simulation of complex vibronic systems on NISQ devices.
- The approach effectively uses qubit dissipation and error mitigation for open quantum system simulation.
- This work provides a scalable and portable benchmark for quantum chemical dynamics on current quantum hardware.
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