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Modern supercomputer systems play a crucial role in scientific and engineering research. To ensure their effectiveness, these fields require reliable methods for evaluating supercomputer performance. Although benchmarking is a fundamental tool, current ranking systems often inadequately represent real-world performance in high-performance computing (HPC) applications. As a result, employing actual scientific software packages provides a more accurate and relevant assessment of system capabilities. In this study, we analyze the performance of supercomputer components for quantum physics and chemistry problems, with a focus on density-functional theory (DFT). Using the quantum chemistry packages Quantum ESPRESSO and CP2K, we identify key performance bottlenecks and discuss their relationship to underlying hardware characteristics.

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Performance Analysis of Computational Devices in Quantum Chemistry Tasks

  • 会议论文

  • 发表日期：

    2026年

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  • I. E. Nedomolkin,
  • M. P. Konikov,
  • I. D. Fedorov,
  • V. V. Stegailov,
  • A. V. Timofeev

摘要

Modern supercomputer systems play a crucial role in scientific and engineering research. To ensure their effectiveness, these fields require reliable methods for evaluating supercomputer performance. Although benchmarking is a fundamental tool, current ranking systems often inadequately represent real-world performance in high-performance computing (HPC) applications. As a result, employing actual scientific software packages provides a more accurate and relevant assessment of system capabilities. In this study, we analyze the performance of supercomputer components for quantum physics and chemistry problems, with a focus on density-functional theory (DFT). Using the quantum chemistry packages Quantum ESPRESSO and CP2K, we identify key performance bottlenecks and discuss their relationship to underlying hardware characteristics.