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Towards practical and massively parallel quantum computing emulation for quantum chemistry.

Honghui Shang1, Yi Fan2, Li Shen2

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Summary
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This study presents a high-performance quantum computing simulator for large-scale quantum chemistry. It overcomes memory limitations, enabling advanced research in chemical and biomedical sciences using quantum algorithms.

Keywords:
Computer scienceQuantum chemistryQuantum simulation

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Computational physics

Background:

  • Quantum computing is advancing towards commercial applications in chemistry and biomedical sciences.
  • Current noisy intermediate-scale quantum (NISQ) devices have limited quantum resources for complex simulations.
  • Existing quantum simulators face memory bottlenecks, hindering large-scale quantum chemistry calculations.

Purpose of the Study:

  • To develop a high-performance, massively parallel variational quantum eigensolver (VQE) simulator.
  • To enable large-scale quantum computing emulation for quantum chemistry on High-Performance Computing (HPC) platforms.
  • To overcome memory limitations in existing quantum simulators.

Main Methods:

  • Utilized matrix product states (MPS) for quantum state representation.
  • Integrated embedding theory to handle complex molecular systems.
  • Implemented on HPC platforms for massively parallel execution.

Main Results:

  • Demonstrated a state-of-the-art quantum computing emulation for quantum chemistry.
  • Achieved a simulation scale of up to 1000 qubits.
  • Reached a computational performance of 216.9 PFLOP/s on a Sunway supercomputer.

Conclusions:

  • The developed VQE simulator effectively addresses memory bottlenecks in quantum chemistry simulations.
  • This approach facilitates the exploration of quantum algorithms and hardware validation for chemical and biomedical applications.
  • Sets a new benchmark for large-scale quantum computing emulation in scientific research.