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Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors
Ningyi Lyu1, Paul Bergold2, Micheline B Soley1,3,4
1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.
Journal of Chemical Theory and Computation
|July 5, 2024
Summary
We present quantum circuits for simulating complex molecular systems on 3D circuit quantum electrodynamics (cQED) processors. This approach enables efficient simulations of molecular docking using Gaussian boson sampling (GBS) on quantum hardware.
Area of Science:
- Quantum Computing
- Quantum Simulation
- Computational Chemistry
Background:
- Simulating complex molecular systems is computationally intensive.
- Quantum electrodynamics (QED) processors offer a potential platform for quantum simulations.
- Matrix product state representations are effective for handling large quantum states.
Purpose of the Study:
- To introduce quantum circuits for simulating multimode state vectors on 3D circuit quantum electrodynamics (cQED) processors.
- To demonstrate the application of these circuits to molecular docking simulations using holographic Gaussian boson sampling (GBS).
- To explore the feasibility of using modest cQED devices for complex simulations.
Main Methods:
- Development of quantum circuits tailored for 3D cQED architectures.
- Utilizing matrix product state representations for efficient state vector simulation.
- Application of holographic Gaussian boson sampling (GBS) for molecular docking.
- Repurposing working modes in cQED devices via measurement and reinitialization.
Main Results:
- Demonstrated successful simulation of molecular docking, specifically the binding of a ligand to a target enzyme.
- Showcased that cQED devices with limited modes can simulate multimode systems.
- Validated the use of measurement and reinitialization for mode repurposing.
Conclusions:
- Compact 3D cQED processors can be effectively utilized for simulating multimode quantum systems.
- Holographic GBS approach is adaptable for various applications on cQED platforms.
- Quantum simulations of continuous variables on qubit-based computers are feasible using Fock state expansions.
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