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arXiv:2206.11664 · Computer Physics Communications

Fast classical simulation of Hamiltonian dynamics by simultaneous diagonalization using Clifford transformation with parallel computation

Yoshiaki Kawase, Keisuke Fujii

Published Mar 7, 2023• 9 citations
arXivHTMLPDF

Abstract

Simulating quantum many-body dynamics is important both for fundamental understanding of physics and practical applications for quantum information processing. Therefore, classical simulation methods have been developed so far. Specifically, the Trotter-Suzuki decomposition can analyze a highly complex quantum dynamics, if the number of qubits is sufficiently small so that main memory can store the state vector. However, simulation of quantum dynamics via Trotter-Suzuki decomposition requires a huge number of steps, each of which accesses the state vector, and hence the simulation time becomes impractically long. To settle this issue, we propose a technique to accelerate simulation of quantum dynamics via simultaneous diagonalization of mutually commuting Pauli groups, which is also attracting a lot of attention to reduce the measurement overheads in quantum algorithms. We group the Hamiltonian into mutually commuting Pauli strings, and each of them is diagonalized in the computational basis via a Clifford transformation. Since diagonal operators are applied on the state vector simultaneously with minimum memory access, this method successfully uses performance of highly parallel processors such as Graphics Processing Units (GPU). Compared to both CPU and GPU implementations using fast quantum circuit simulator “qulacs,” the numerical experiments have shown that our method provides a few tens of times acceleration.

DOI
10.1016/j.cpc.2023.108720

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Simulating quantum many-body dynamics is important both for fundamental understanding of physics and practical applications for quantum information processing. Therefore, classical simulation methods have been developed so far. Specifically, the Trotter-Suzuki decomposition can analyze a highly complex quantum dynamics, if the number of qubits is sufficiently small so that main memory can store the state vector. However, simulation of quantum dynamics via Trotter-Suzuki decomposition requires a huge number of steps, each of which accesses the state vector, and hence the simulation time becomes impractically long. To settle this issue, we propose a technique to accelerate simulation of quantum dynamics via simultaneous diagonalization of mutually commuting Pauli groups, which is also attracting a lot of attention to reduce the measurement overheads in quantum algorithms. We group the Hamiltonian into mutually commuting Pauli strings, and each of them is diagonalized in the computational basis via a Clifford transformation. Since diagonal operators are applied on the state vector simultaneously with minimum memory access, this method successfully uses performance of highly parallel processors such as Graphics Processing Units (GPU). Compared to both CPU and GPU implementations using fast quantum circuit simulator “qulacs,” the numerical experiments have shown that our method provides a few tens of times acceleration.
The simulation of multidimensional wave propagation with variable material parameters is a computationally intensive task, with applications from seismology to electromagnetics. While quantum computers offer a promising path forward, their algorithms are often analyzed in the abstract oracle model, which can mask the high gate-level complexity of implementing those oracles. We present a framework for constructing a quantum algorithm for the multidimensional wave equation with a variable speed profile. The core of our method is a decomposition of the system Hamiltonian into sets of mutually commuting Pauli strings, paired with a dedicated diagonalization procedure that uses Clifford gates to minimize simulation cost. Within this framework, we derive explicit bounds on the number of quantum gates required for Trotter–Suzuki-based simulation. Our analysis reveals significant computational savings for structured block-model speed profiles compared to general cases. Numerical experiments in three dimensions confirm the practical viability and performance of our approach. Beyond providing a concrete, gate-level algorithm for an important class of wave problems, the techniques introduced here for Hamiltonian decomposition and diagonalization enrich the general toolbox of quantum simulation.
The resolution of dynamics in out of equilibrium quantum spin systems lies at the heart of fundamental questions among Quantum Information Processing, Statistical Mechanics and Nano-Technologies. Efficient computational simulations of interacting many-spin systems are extremely valuable tools for tackling such questions. Here, we use the Trotter-Suzuki (TS) algorithm, a well-known strategy that provides the evolution of quantum systems, to address the spin dynamics. We present a GPU implementation of a particular TS version, which has been previously implemented on single cores in CPUs. We develop a massive parallel version of this algorithm and compare the efficiency between CPU and GPU implementations. This method reduces the execution time considerably and is capable of dealing with systems of up to 27 spins (only limited by GPU memory).
Abstract Large-scale classical simulation of quantum computers is crucial for benchmarking quantum algorithms, establishing boundaries of quantum advantage and exploring heuristic quantum algorithms. We present a full-state vector simulation algorithm and software implementation designed to perform HPC simulation of layers of rotations around a string of Pauli operators. We demonstrate robust scalability of the simulation method on large distributed CPU and GPU systems. Our distributed computation harnessed up to 16384 CPU cores and 512 NVIDIA H100 GPUs, using 32 TB of memory. The simulator significantly outperforms other high-performance libraries, showing a typical speedup of 10-100 for large-scale multi-GPU workloads. As a first application of our approach, we report a numerical experiment aimed at simulating exactly Hamiltonian dynamics of up to 40 qubits to investigate the Trotter error for a quantum chemistry problem. Bounding the Trotter error is important for evaluating the cost of quantum algorithms for chemistry, and rigorous bounds are often conservative, as our simulations confirm. Our software, specifically designed for quantum time evolution applications, is also well equipped to manage circuits that utilize standard gate sets.
Many applications of practical interest rely on time evolution of Hamiltonians that are given by a sum of Pauli operators. Quantum circuits for exact time evolution of single Pauli operators are well known, and can be extended trivially to sums of commuting Paulis by concatenating the circuits of individual terms. In this paper we reduce the circuit complexity of Hamiltonian simulation by partitioning the Pauli operators into mutually commuting clusters and exponentiating the elements within each cluster after applying simultaneous diagonalization. We provide a practical algorithm for partitioning sets of Paulis into commuting subsets, and show that the proposed approach can help to significantly reduce both the number of C N O T operations and circuit depth for Hamiltonians arising in quantum chemistry. The algorithms for simultaneous diagonalization are also applicable in the context of stabilizer states; in particular we provide novel four- and five-stage representations, each containing only a single stage of conditional gates.
This article proposes two quantum operation scheduling methods for accelerating parallel state-vector-based quantum circuit simulation using multiple graphics processing units (GPUs). The proposed methods reduce all-to-all communication caused by qubit reordering, which can dominate the overhead of parallel simulation. Our out-of-order approach eliminates redundant reorderings by introducing intentional delays in reordering communications such that multiple reorderings can be aggregated into a single reordering. The delays are carefully introduced based on the principles of time-space tiling, or a cache optimization technique for classical computers, which we use to arrange the execution order of quantum operations. Moreover, we develop these methods tailored for two primary procedures in variational quantum eigensolver simulation: quantum state update (QSU) and expectation value computation (EVC). Our QSU simulation takes an advantage of the hierarchical interconnection of GPU systems to avoid slow inter-node communication. On the other hand, our EVC simulation reduces the number of reorderings by diagonalization of Pauli strings. Experimental validation on 32-GPU executions demonstrates acceleration in QSU and EVC—up to 54× and 1,657×, respectively—compared to an inorder-based method. We believe that our out-of-order approach is useful for accelerating large-scale quantum circuit simulations, including QSU and/or EVC that operate qubits in a regular manner.
Efficient classical simulation of quantum Hamiltonian dynamics is often bottlenecked by exponential state growth and the overhead of generic sparse linear algebra. We introduce diagonal-budgeted Trotterization, a structure-aware strategy that decomposes Hamiltonians into factors preserving diagonal sparsity while tightly controlling fidelity loss. Our implementation, HamSim, utilizes a compact diagonal-sparse data layout and specialized C++/CUDA kernels to bypass the overheads of generic formats like CSR. By leveraging SIMD vectorization, multithreading, and GPU acceleration, HamSim achieves high performance across heterogeneous architectures. Benchmarks on the HamLib suite show that HamSim significantly outperforms Qiskit-Aer. On CPUs, HamSim attains speedups of 182182182--1,269×1,269\times1,269× on optimization instances (TSP, MaxCut) and 4.84.84.8--841×841\times841× on physical models (TFIM, Heisenberg). On GPUs, it achieves up to 178×178\times178× speedup for 121212--161616 qubit problems. Unlike traditional Trotterization, HamSim maintains near-perfect fidelity without requiring exponential steps. This demonstrates that diagonal-aware numerical kernels provide a scalable foundation for high-fidelity classical Hamiltonian simulation.