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Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion.
Xiaohan Dan1, Eitan Geva2, Victor S Batista1,3
1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
Journal of Chemical Theory and Computation
|February 14, 2025
Summary
This study presents a novel quantum algorithm for simulating non-Markovian dynamics in open quantum systems, enabling complex chemical simulations on noisy intermediate-scale quantum (NISQ) devices. The quantum HEOM algorithm accurately models electronic energy and charge transfer.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Quantum Computing
Background:
- Simulating quantum dynamics of open chemical systems is computationally challenging.
- Existing quantum circuits are designed for unitary transformations, hindering non-Markovian dynamics simulation.
- Strong environmental coupling leads to non-Markovian dynamics, often beyond Markovian quantum master equations.
Purpose of the Study:
- To develop a quantum algorithm for simulating non-Markovian dynamics of open quantum systems.
- To enable the implementation of arbitrary quantum master equations on NISQ computers.
- To demonstrate the algorithm's effectiveness for chemical dynamics simulations.
Main Methods:
- Introduction of a quantum algorithm for non-Markovian dynamics.
- Integration with the numerically exact hierarchical equations of motion (HEOM) method.
- Application on noisy intermediate-scale quantum (NISQ) computers.
Main Results:
- The quantum HEOM algorithm successfully simulates non-Lindbladian dynamics.
- Demonstrated effectiveness in modeling electronic energy and charge transfer.
- Validated on molecular systems like carotenoid-porphyrin-C60 and the FMO complex.
Conclusions:
- The developed quantum algorithm provides a powerful tool for simulating complex open quantum systems.
- This approach extends the capabilities of NISQ devices for chemical dynamics.
- Offers a pathway for accurate simulations of non-Markovian processes in chemistry.
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