Recent developments in quantum hardware, including the scaling of physical qubits and advanced quantum error correction techniques, have increased the number of reliable logical qubits. However, this progress has introduced new challenges for quantum algorithm developers. Limited access to physical quantum machines and the insufficient performance of classical quantum simulators for near-term scales ($\sim 30$logical qubits) hinder the simulation and validation of quantum algorithms. To address this urgent need for improving simulation performance, we propose a novel end-to-end full-stack solution for Schrödingerstyle simulation that jointly explores algorithm, software, and hardware optimizations. At the algorithmic level, by identifying the inefficiency in executing complex signed permutations and complex unitary permutation gates, we introduce index redirection and pre-compute merging that significantly reduce data movement and computational complexity. At the hardware level, we propose a reconfigurable dataflow architecture with adaptive memory scheduling and swapping optimizations. At the software level, an end-to-end toolchain is introduced to jointly explore both algorithmic and hardware optimizations. A comprehensive evaluation across a large suite of quantum circuits demonstrates that our work achieves a maximum speedup exceeding$50 \times$over the GPU-based Qiskit baseline.
Recent developments in quantum hardware, including the scaling of physical qubits and advanced quantum error correction techniques, have increased the number of reliable logical qubits. However, this progress has introduced new challenges for quantum algorithm developers. Limited access to physical quantum machines and the insufficient performance of classical quantum simulators for near-term scales (∼30logical qubits) hinder the simulation and validation of quantum algorithms. To address this urgent need for improving simulation performance, we propose a novel end-to-end full-stack solution for Schrödingerstyle simulation that jointly explores algorithm, software, and hardware optimizations. At the algorithmic level, by identifying the inefficiency in executing complex signed permutations and complex unitary permutation gates, we introduce index redirection and pre-compute merging that significantly reduce data movement and computational complexity. At the hardware level, we propose a reconfigurable dataflow architecture with adaptive memory scheduling and swapping optimizations. At the software level, an end-to-end toolchain is introduced to jointly explore both algorithmic and hardware optimizations. A comprehensive evaluation across a large suite of quantum circuits demonstrates that our work achieves a maximum speedup exceeding50×over the GPU-based Qiskit baseline.
Recent developments in quantum hardware, including the scaling of physical qubits and advanced quantum error correction techniques, have increased the number of reliable logical qubits. However, this progress has introduced new challenges for quantum algorithm developers. Limited access to physical quantum machines and the insufficient performance of classical quantum simulators for near-term scales (∼30 logical qubits) hinder the simulation and validation of quantum algorithms. To address this urgent need for improving simulation performance, we propose a novel end-to-end full-stack solution for Schr¨odinger-style simulation that jointly explores algorithm, software, and hardware optimizations. At the algorithmic level, by identifying the inefficiency in executing complex signed permutations and complex unitary permutation gates, we introduce index redirection and pre-compute merging that significantly reduce data movement and computational complexity. At the hardware level, we propose a reconfigurable dataflow architecture with adaptive memory scheduling and swapping optimizations. At the software level, an end-to-end toolchain is introduced to jointly explore both algorithmic and hardware optimizations. A comprehensive evaluation across a large suite of quantum circuits demonstrates that our work achieves a maximum speedup exceeding 50× over the GPU-based Qiskit baseline.
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for prototyping and debugging, it poses challenges because of the exponential increase in simulation time for large quantum systems. In this work, we propose an extensible framework designed to enhance simulation performance by optimizing both data locality and computational efficiency, thereby addressing these challenges. This framework is seamlessly integrated with an optimizer that restructures quantum circuits and a simulator that adjusts execution strategies for various quantum operations. For the newly developed components, merge booster and diagonal detector, the underlying algorithms are inspired by the principles of quantum entanglement and gate fusion, as well as by the limitations identified in existing third-party simulation libraries. The experiments were conducted on eight DGX-H100 workstations, each equipped with eight NVIDIA H100 GPUs, employing both gate-level and circuit-level benchmarks. The results indicate a speedup of up to 160 times for circuit-level benchmarks and an acceleration of up to 34 times for diagonal-heavy gate-level benchmarks compared to existing simulators. The proposed methodologies are anticipated to deliver more robust and faster quantum circuit simulations, thereby fostering the advancement of novel quantum algorithms.
Classical simulation of quantum circuits remains indispensable for algorithm development, hardware validation, and error analysis in the noisy intermediate-scale quantum (NISQ) era. However, state-vector simulation faces exponential memory scaling, with an n-qubit system requiring O(2^n) complex amplitudes, and existing simulators often lack the flexibility to exploit heterogeneous computing resources at runtime. This paper presents a GPU-accelerated quantum circuit simulation framework that introduces three contributions: (1) an empirical backend selection algorithm that benchmarks CuPy, PyTorch-CUDA, and NumPy-CPU backends at runtime and selects the optimal execution path based on measured throughput; (2) a directed acyclic graph (DAG) based gate fusion engine that reduces circuit depth through automated identification of fusible gate sequences, coupled with adaptive precision switching between complex64 and complex128 representations; and (3) a memory-aware fallback mechanism that monitors GPU memory consumption and gracefully degrades to CPU execution when resources are exhausted. The framework integrates with Qiskit, Cirq, PennyLane, and Amazon Braket through a unified adapter layer. Benchmarks on an NVIDIA A100-SXM4 (40 GiB) GPU demonstrate speedups of 64x to 146x over NumPy CPU execution for state-vector simulation of circuits with 20 to 28 qubits, with speedups exceeding 5x from 16 qubits onward. Hardware validation on an IBM quantum processing unit (QPU) confirms Bell state fidelity of 0.939, a five-qubit Greenberger-Horne-Zeilinger (GHZ) state fidelity of 0.853, and circuit depth reduction from 42 to 14 gates through the fusion pipeline. The system is designed for portability across NVIDIA consumer and data-center GPUs, requiring no vendor-specific compilation steps.
Quantum computing has emerged as a transformative paradigm capable of solving complex computational problems that are intractable for classical computers. Central to the advancement of this technology is the development of efficient quantum algorithms and high fidelity simulations that enable the design, testing, and optimization of quantum solutions before deployment on physical hardware. This study focuses on the design and implementation of quantum algorithms tailored for solving a variety of quantum problems, including quantum chemistry, optimization, and cryptography. Using state of the art simulation platforms such as Qiskit, Cirq, and Pennylane, algorithm performance was evaluated in terms of accuracy, execution time, scalability, and resilience to noise. Benchmarks demonstrate that algorithms such as the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA) achieve significant speedups in problem specific domains, while hybrid quantum–classical methods provide robust pathways for near term quantum advantage. Simulation results reveal that algorithmic efficiency can be significantly improved through optimized circuit depth, qubit connectivity mapping, and advanced error mitigation techniques. The findings highlight the potential of simulation driven quantum algorithm development in accelerating the practical realization of quantum computing applications across disciplines such as materials discovery, molecular modeling, secure communications, and complex optimization tasks.
Scalable classical simulation of quantum circuits is crucial for advancing quantum algorithm development and validating emerging hardware. This work focuses on performance enhancements through targeted low-level and NUMA-aware tuning on a single-node system, thereby not only advancing the efficiency of classical quantum simulations but also establishing a foundation for scalable, heterogeneous implementations that bridge toward noiseless quantum computing. Although few prior studies have reported similar hardware-level optimizations, such implementations have not been released as open-source software, limiting independent validation and further development. We introduce an open-source, high-performance extension to the QuEST state vector simulator that integrates state-of-the-art low-level and NUMA-aware optimizations for modern processors. Our approach emphasizes locality-aware computation and incorporates hardware-specific techniques including NUMA-aware memory allocation, thread pinning, AVX-512 vectorization, aggressive loop unrolling, and explicit memory prefetching. Experiments demonstrate substantial speedups--5.5-6.5x for single-qubit gate operations, 4.5x for two-qubit gates, 4x for Random Quantum Circuits (RQC), and 1.8x for the Quantum Fourier Transform (QFT). Algorithmic workloads further achieve 4.3-4.6x acceleration for Grover and 2.5x for Shor-like circuits. These results show that systematic, architecture-aware tuning can significantly extend the practical simulation capacity of classical quantum simulators on current hardware.
While existing quantum hardware resources have limited availability and reliability, there is a growing demand for exploring and verifying quantum algorithms. Efficient classical simulators for high-performance quantum simulation are critical to meeting this demand. However, due to the vastly varied characteristics of classical hardware, implementing hardware-specific optimizations for different hardware platforms is challenging. To address such needs, we propose CAST (Cross-platform Adaptive Schrödinger-style Simulation Toolchain), a novel compilation toolchain with cross-platform (CPU and Nvidia GPU) optimization and high-performance backend supports. CAST exploits a novel sparsity-aware gate fusion algorithm that automatically selects the best fusion strategy and backend configuration for targeted hardware platforms. CAST also aims to offer versatile and high-performance backend for different hardware platforms. To this end, CAST provides an LLVM IR-based vectorization optimization for various CPU architectures and instruction sets, and a PTX-based code generator for Nvidia GPU support. We benchmark CAST against IBM Qiskit, Google QSimCirq, Nvidia cuQuantum backend, and other high-performance simulators. On various 32-qubit CPU-based benchmarks, CAST achieves up to 8.03x speedup than Qiskit. On various 30-qubit GPU-based benchmarks, CAST achieves up to 39.3x speedup than Nvidia cuQuantum backend.