Hamiltonian Simulation of Quantum Beats in Radical Pairs Undergoing Thermal Relaxation on Near-term Quantum Computers

Abstract

Quantum dynamics of the radical pair mechanism is a major driving force in quantum biology, materials science, and spin chemistry. The rich quantum physical underpinnings of the mechanism are determined by a coherent oscillation (quantum beats) between the singlet and triplet spin states and their interactions with the environment, which is challenging to experimentally explore and computationally simulate. In this work, we take advantage of quantum computers to simulate the Hamiltonian evolution and thermal relaxation of two radical pair systems undergoing the quantum-beat phenomena. We study radical pair systems with nontrivial hyperfine coupling interactions, namely, 9,10-octalin+/p-terphenyl-d14 and 2,3-dimethylbutane/p-terphenyl-d14 that have one and two groups of magnetically equivalent nuclei, respectively. Thermal relaxation dynamics in these systems are simulated using three methods: Kraus channel representations, noise models on Qiskit Aer and the inherent qubit noise present on the near-term quantum hardware. By leveraging the inherent qubit noise, we are able to simulate noisy quantum beats in the two radical pairs better than with any classical approximation or quantum simulator. While classical simulations of paramagnetic relaxation grow errors and uncertainties as a function of time, near-term quantum computers can match the experimental data throughout its time evolution, showcasing their unique suitability and future promise in simulating open quantum systems in chemistry.

arXiv comment25 pages, 16 figures, including Appendices A-D

References in corpus (27)

• An Open-System Quantum Simulator with Trapped Ions
• Validating quantum computers using randomized model circuits
• Optimal Quantum Circuits for General Two-Qubit Gates
• Optimal Creation of Entanglement Using a Two--Qubit Gate
• Sustained Quantum Coherence and Entanglement in the Avian Compass
• A universal quantum circuit for two-qubit transformations with three CNOT gates
• Quantum Circuits for Isometries
• Quantum control and entanglement in a chemical compass
• Quantum Zeno Effect Explains Magnetic-Sensitive Radical-Ion-Pair Reactions
• Spin-selective reactions of radical pairs act as quantum measurements
• Entanglement and Sources of Magnetic Anisotropy in Radical Pair-Based Avian Magnetoreceptors
• Quantum Coherence and Entanglement in the Avian Compass
• Decoherence in the chemical compass: The role of decoherence for avian magnetoreception
• Reaction operators for spin-selective chemical reactions of radical pairs
• The radical-pair mechanism as a paradigm for the emerging science of quantum biology
• Open Quantum System Approach to the Modeling of Spin Recombination Reactions
• Radical-ion-pair reactions are the biochemical equivalent of the optical double slit experiment
• Quantum Simulation of the Radical Pair Dynamics of the Avian Compass
• Comment on "The Jones-Hore theory of radical-ion-pair reactions is not self-consistent" (arXiv:1010.3888v3)
• Reply to Comment on Spin-selective reactions of radical pairs act as quantum measurements
• Quantum-limited biochemical magnetometers designed using the Fisher information and quantum reaction control
• Retrodictive derivation of the radical-ion-pair master equation and Monte-Carlo simulation with single-molecule quantum trajectories
• Second Comment on "Spin-selective reactions of radical pairs act as quantum measurements" (Chemical Physics Letters 488 (2010) 90-93)
• Quantum relative entropy shows singlet-triplet coherence is a resource in the radical-pair mechanism of biological magnetic sensing
• Should recombinations of radical pairs be considered as accompanied by measurements?
• Photon statistics as an experimental test discriminating between theories of spin-selective radical-ion-pair reactions
• Quantum Information Processing in the Radical-Pair Mechanism: Haberkorn theory violates the Ozawa entropy bound

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• Noise-assisted digital quantum simulation of open systems
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