arXiv subjects

Mitsuhisa Sato

Publications and source records attributed to Mitsuhisa Sato.

9 recordsLinked to original sources

arXiv2026

Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes

We develop a workflow decomposing a molecule into fragments via quantum embedding and simulating them with a heterogeneous quantum-classical (HQC) method. We sample fragment electronic configurations on two 156-qubit quantum processors (ibm$\_$cleveland, ibm$\_$kobe), using up to 94 qubits, running 21,006 circuits for over 239 hours, collecting $3.0 \cdot 10^9$ measurement outcomes -- the most resource-intensive HQC computation for quantum chemistry to date. We compute fragment wavefunctions via optimized subspace diagonalization on supercomputers Fugaku, Miyabi-G, and ROQUO, achieving 72.5$\%$ parallel efficiency with scalable distributed linear algebra kernels. We simulate two protein-ligand complexes spanning dispersion- and electrostatics-dominated regimes (11,608, 12,635 atoms), demonstrate $>40\times$ increase in system size and up to $210\times$ improvement in accuracy over previous state-of-the-art, with HQC matching coupled-cluster (CCSD) accuracy in fragment energies. We present the first HQC protein-ligand binding prediction using a mixed-basis set and an automated end-to-end workflow enabling practical HQC calculations of large protein systems.

quant-ph↗

arXiv2026

Quantum-HPC hybrid computation of biomolecular excited-state energies

We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quantum computer. This hybrid platform extends the layered approach for biomolecular chemical reactions to accurately treat the active site, such as a protein, and the large and often weakly correlated molecular environment. Our result marks a significant milestone in enabling scalable and accurate simulation of complex biomolecular reactions

quant-ph↗

arXiv2025

Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale

Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to understand how quantum and classical computing can interact together, and how one can characterize the scalability and efficiency of hybrid quantum-classical workflows. So far, early experiments with quantum-centric supercomputing workflows have been limited in scale and complexity. Here, we use a Heron quantum processor deployed on premises with the entire supercomputer Fugaku to perform the largest computation of electronic structure involving quantum and classical high-performance computing. We design a closed-loop workflow between the quantum processors and 152,064 classical nodes of Fugaku, to approximate the electronic structure of chemistry models beyond the reach of exact diagonalization, with accuracy comparable to some all-classical approximation methods. Our work pushes the limits of the integration of quantum and classical high-performance computing, showcasing computational resource orchestration at the largest scale possible for current classical supercomputers.

quant-ph↗

arXiv2024

Quantum circuit synthesis via a random combinatorial search

We use a random search technique to find quantum gate sequences that implement perfect quantum state preparation or unitary operator synthesis with arbitrary targets. This approach is based on the recent discovery that there is a large multiplicity of quantum circuits that achieve unit fidelity in performing a given target operation, even at the minimum number of single-qubit and two-qubit gates needed to achieve unit fidelity. We show that the fraction of perfect-fidelity quantum circuits increases rapidly as soon as the circuit size exceeds the minimum circuit size required for achieving unit fidelity. This result implies that near-optimal quantum circuits for a variety of quantum information processing tasks can be identified relatively easily by trying only a few randomly chosen quantum circuits and optimizing their parameters. In addition to analyzing the case where the CNOT gate is the elementary two-qubit gate, we consider the possibility of using alternative two-qubit gates. In particular, we analyze the case where the two-qubit gate is the B gate, which is known to reduce the minimum quantum circuit size for two-qubit operations. We apply the random search method to the problem of decomposing the 4-qubit Toffoli gate and find a 15 CNOT-gate decomposition.

quant-ph↗

arXiv2024

Massively parallel CMA-ES with increasing population

The Increasing Population Covariance Matrix Adaptation Evolution Strategy (IPOP-CMA-ES) algorithm is a reference stochastic optimizer dedicated to blackbox optimization, where no prior knowledge about the underlying problem structure is available. This paper aims at accelerating IPOP-CMA-ES thanks to high performance computing and parallelism when solving large optimization problems. We first show how BLAS and LAPACK routines can be introduced in linear algebra operations, and we then propose two strategies for deploying IPOP-CMA-ES efficiently on large-scale parallel architectures with thousands of CPU cores. The first parallel strategy processes the multiple searches in the same ordering as the sequential IPOP-CMA-ES, while the second one processes concurrently these multiple searches. These strategies are implemented in MPI+OpenMP and compared on 6144 cores of the supercomputer Fugaku. We manage to obtain substantial speedups (up to several thousand) and even super-linear ones, and we provide an in-depth analysis of our results to understand precisely the superior performance of our second strategy.

cs.DC↗

arXiv2024

Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions

Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming much of their simulation, analysis, and data resources. Quantum computing, on the other hand, is an emerging technology with the potential to accelerate many of the computational tasks needed for materials science. In order to do that, the quantum technology must interact with conventional high-performance computing in several ways: approximate results validation, identification of hard problems, and synergies in quantum-centric supercomputing. In this paper, we provide a perspective on how quantum-centric supercomputing can help address critical computational problems in materials science, the challenges to face in order to solve representative use cases, and new suggested directions.

quant-ph↗

arXiv2024

Revolutionizing MRI Data Processing Using FSL: Preliminary Findings with the Fugaku Supercomputer

The amount of Magnetic resonance imaging data has grown tremendously recently, creating an urgent need to accelerate data processing, which requires substantial computational resources and time. In this preliminary study, we applied FMRIB Software Library commands on T1-weighted and diffusion-weighted images of a single young adult using the Fugaku supercomputer. The tensor-based measurements and subcortical structure segmentations performed on Fugaku supercomputer were highly consistent with those from conventional systems, demonstrating its reliability and significantly reduced processing time.

physics.med-ph↗

arXiv2024

CORTEX: Large-Scale Brain Simulator Utilizing Indegree Sub-Graph Decomposition on Fugaku Supercomputer

We introduce CORTEX, an algorithmic framework designed for large-scale brain simulation. Leveraging the computational capacity of the Fugaku Supercomputer, CORTEX maximizes available problem size and processing performance. Our primary innovation, Indegree Sub-Graph Decomposition, along with a suite of parallel algorithms, facilitates efficient domain decomposition by segmenting the global graph structure into smaller, identically structured sub-graphs. This segmentation allows for parallel processing of synaptic interactions without inter-process dependencies, effectively eliminating data racing at the thread level without necessitating mutexes or atomic operations. Additionally, this strategy enhances the overlap of communication and computation. Benchmark tests conducted on spiking neural networks, characterized by biological parameters, have demonstrated significant enhancements in both problem size and simulation performance, surpassing the capabilities of the current leading open-source solution, the NEST Simulator. Our work offers a powerful new tool for the field of neuromorphic computing and understanding brain function.

cs.DC↗

arXiv2019

Evaluation of the RIKEN Post-K Processor Simulator

For the purpose of developing applications for Post-K at an early stage, RIKEN has developed a post-K processor simulator. This simulator is based on the general-purpose processor simulator gem5. It does not simulate the actual hardware of a post-K processor. However, we believe that sufficient simulation accuracy can be obtained since it simulates the instruction pipeline of out-of-order execution with cycle-level accuracy along with performing detailed parameter tuning of out-of-order resources and function expansion of cache/memory hierarchy. In this simulator, we aim to estimate the execution cycles of one node application on a post-K processor with accuracy that enables relative evaluation and application tuning. In this paper, we show the details of the implementation of this simulator and verify its accuracy compared with that of a post-K test chip.

cs.DC↗