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This study presents a robust quantum algorithm for simulating photodissociation dynamics, demonstrating that noisy intermediate-scale quantum devices can effectively handle nuclear quantum dynamics previously intractable for classical systems. By leveraging techniques like the split-operator method and Hadamard tests, the research validates the practical utility of current quantum hardware for complex chemical physics problems. The findings suggest a viable pathway for applying near-term quantum computers to solve deep-scaling theoretical dynamics calculations.
Quantum Mechanical Studies of Photodissociation Dynamics on Quantum Computers
arXiv:2606.08929v1 Announce Type: new Abstract: Theoretical quantum dynamics calculations scale deeply with system size, rendering classical calculations intractable for complex systems. While quantum computing offers a natural solution, its application to nuclear quantum dynamics remains scarce. Here, we present a quantum algorithm to study photodissociation dynamics on quantum computers, benchmarked on the NOCl molecule. The wavefunction is propagated via a split-operator method, utilizing the Quantum Fourier Transform and unitary transformation matrix to switch representations. To impose outgoing boundary conditions on a truncated grid, we use a non-unitary absorbing potential propagator, implemented through a dilation scheme. The photodissociation cross section is calculated from the auto-correlation function, which is extracted using the Hadamard test. Our quantum computing results agree well with benchmarks under ideal conditions, and we further demonstrate that the algorithm is robust to noise and statistical sampling errors, indicating the promising application of noisy devices to quantum dynamics studies.
Abstract:Theoretical quantum dynamics calculations scale deeply with system size, rendering classical calculations intractable for complex systems. While quantum computing offers a natural solution, its application to nuclear quantum dynamics remains scarce. Here, we present a quantum algorithm to study photodissociation dynamics on quantum computers, benchmarked on the NOCl molecule. The wavefunction is propagated via a split-operator method, utilizing the Quantum Fourier Transform and unitary transformation matrix to switch representations. To impose outgoing boundary conditions on a truncated grid, we use a non-unitary absorbing potential propagator, implemented through a dilation scheme. The photodissociation cross section is calculated from the auto-correlation function, which is extracted using the Hadamard test. Our quantum computing results agree well with benchmarks under ideal conditions, and we further demonstrate that the algorithm is robust to noise and statistical sampling errors, indicating the promising application of noisy devices to quantum dynamics studies.
Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)
arXiv:2606.08929 [quant-ph]
(or arXiv:2606.08929v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2606.08929 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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