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International Conference for High Performance Computing, Networking, Storage and Analysis (SC)

Enabling Scalable VQE Simulation on Leading HPC Systems

Meng Wang, Fei Hua, Chenxu Liu, Nicholas P. Bauman, Karol Kowalski, Daniel Claudino, Travis S. Humble, Prashant J. Nair, Ang Li

Published Nov 10, 2023• 9 citations
Publisher

Abstract

Large-scale simulations of quantum circuits pose significant challenges, especially in quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator called NWQ-Sim, and demonstrated its capability to simulate large quantum chemistry problems on NERSC’s Perlmutter supercomputer. Integrating NWQ-Sim with XACC, an open-source programming framework for quantum-classical applications, we have executed quantum phase estimation (QPE) and variational quantum eigensolver (VQE) algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources and optimized simulators to advance quantum chemistry and other applications of near-term quantum devices. By scaling to larger qubit counts and circuit depths, high-performance simulators like NWQ-Sim will be critical for characterizing and validating quantum algorithms before their deployment on actual quantum hardware.

DOI
10.1145/3624062.3624221

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Large-scale simulations of quantum circuits pose significant challenges, especially in quantum chemistry, due to the number of qubits, circuit depth, and the number of circuits needed per problem. High-performance computing (HPC) systems offer massive computational capabilities that could help overcome these obstacles. We developed a high-performance quantum circuit simulator called NWQ-Sim, and demonstrated its capability to simulate large quantum chemistry problems on NERSC’s Perlmutter supercomputer. Integrating NWQ-Sim with XACC, an open-source programming framework for quantum-classical applications, we have executed quantum phase estimation (QPE) and variational quantum eigensolver (VQE) algorithms for downfolded quantum chemistry systems at unprecedented scales. Our work demonstrates the potential of leveraging HPC resources and optimized simulators to advance quantum chemistry and other applications of near-term quantum devices. By scaling to larger qubit counts and circuit depths, high-performance simulators like NWQ-Sim will be critical for characterizing and validating quantum algorithms before their deployment on actual quantum hardware.
NWQ-Sim is a cutting-edge quantum system simulation environment designed to run on classical multi-node, multi-CPU/GPU heterogeneous HPC systems. In this work, we provide a brief overview of NWQ-Sim and its implementation in simulating quantum circuit applications, such as the transverse field Ising model. We also demonstrate how NWQ-Sim can be used to examine the effects of errors that occur on real quantum devices, using a combined device noise model. Moreover, NWQ-Sim is particularly well-suited for implementing variational quantum algorithms where circuits are dynamically generated. Therefore, we also illustrate this with the variational quantum eigensolver (VQE) for the Ising model. In both cases, NWQ-Sim's performance is comparable to or better than alternative simulators. We conclude that NWQ-Sim is a useful and flexible tool for simulating quantum circuits and algorithms, with performance advantages and noise-aware simulation capabilities.
Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across diverse simulators and hardware backends since no single simulator offers the best performance for every circuit type. Simulation efficiency depends strongly on circuit structure, entanglement, and depth, making a flexible and backend-agnostic execution model essential for fair benchmarking, informed platform selection, and ultimately the identification of quantum advantage opportunities. In this work, we extend the Quantum Framework (QFw), a modular and HPC-aware orchestration layer, to integrate multiple local backends (Qiskit Aer, NWQ-Sim, QTensor, and TN-QVM) and a cloud-based quantum backend (IonQ) under a unified interface. Using this integration, we execute a number of non-variational as well as variational workloads. The results highlight workload-specific backend advantages: while Qiskit Aer’s matrix product state excels for large Ising models, NWQ-Sim not only leads on large-scale entanglement and Hamiltonian but also shows the benefits of concurrent subproblem execution in a distributed manner for optimization problems. These findings demonstrate that simulator-agnostic, HPC-aware orchestration is a practical path toward scalable, reproducible, and portable Q-HPC ecosystems, thereby accelerating progress toward demonstrating quantum advantage.
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Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, the quantum resource is too scarce to support these explorations. Therefore, it is valuable to emulate quantum computing on classical computers for developing quantum algorithms and validating quantum hardware. However, existing simulators mostly suffer from the memory bottleneck so developing the approaches for large-scale quantum chemistry calculations remains challenging. Here we demonstrate a high-performance and massively parallel variational quantum eigensolver (VQE) simulator based on matrix product states, combined with embedding theory for solving large-scale quantum computing emulation for quantum chemistry on HPC platforms. We apply this method to study the torsional barrier of ethane and the quantification of the protein-ligand interactions. Our largest simulation reaches 1000 qubits, and a performance of 216.9 PFLOP/s is achieved on a new Sunway supercomputer, which sets the state-of-the-art for quantum computing emulation for quantum chemistry.
This work extends Quantum Framework (QFw) by integrating it with Northwest Quantum Simulator (NWQ-Sim) and by introducing a lightweight python library that allows multiple frontends (e.g., Qiskit) to interact with QFw. This extension enables QFw to flexibly decouple frontends from backends (e.g., NWQ-Sim). We demonstrate this capability by executing a Greenberger-Horne-Zeilinger (GHZ) circuit using Qiskit and Pennylane with NWQ-Sim and Tensor-Network Quantum Virtual-Machine (TN-QVM). QFw enables easy scaling to multiple nodes. We showcase this with scaling tests using GHZ with up to 32 qubits for different number of nodes on the Frontier supercomputer. And, to demonstrate the use of QFw for real world problems, we solve a metamaterial optimization problem, using a Quantum Approximate Optimization Algorithm (QAOA). We observe that QFw over NWQ-Sim marginally improves Qiskit-aer’s accuracy in reaching the lowest energy state. These additions to QFw prepare it to run hybrid applications in a hybrid resource environment since it treats actual quantum hardware and simulators alike.
Large-scale quantum circuit simulation on high-performance computing (HPC) systems is crucial for developing and verifying quantum algorithms to overcome the limitations of current noisy quantum computers. However, existing simulators face scalability bottlenecks due to memory limits and communication overhead. Many state-of-the-art approaches rely on static circuit partitioning, which makes it difficult to address the exponential growth in problem size as the number of qubits increases. To overcome these challenges, we present ScaleQsim, a highly scalable quantum circuit simulation framework for large-scale HPC systems. ScaleQsim focuses on providing a unified representation of the full qubit state, yet provides scalability through efficient synchronization and communication. ScaleQsim adopts a novel full state vector partitioning strategy that evenly distributes the full state vector across multiple nodes and GPUs. This distributed structure enables efficient parallel gate execution without costly synchronization, and ScaleQsim applies adaptive kernel configuration, which adjusts execution parameters based on GPU resources and task granularity to enhance simulation efficiency. Our evaluation on the Perlmutter supercomputer with up to 512 GPUs demonstrates that ScaleQsim simulates quantum circuits with up to 42 qubits and outperforms state-of-the-art simulators by up to 77.40× across various quantum circuits.