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Abstract <p>The rapid advancement of computational molecular physics relies on the efficient adaptation of the software to high-performance computing (HPC) platforms. Here, we report a systematic benchmarking of two major open-source packages DIRAC, for relativistic molecular electronic structure theory, and Quantum ESPRESSO, for periodic density functional theory simulations, on the Govorun supercomputer. We evaluated multiple build configurations, parallelization schemes, and GPU-enabled implementations to assess scalability, memory performance, and computational throughput.</p>

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Optimization of Open-Source Quantum Chemistry Codes on the Govorun Supercomputer: Application to Adsorption of Superheavy Elements

  • 期刊论文

  • 发表日期：

    2026年7月20日

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  • H. Esawii,
  • D. Sen,
  • M. Iliaš

摘要

Abstract

The rapid advancement of computational molecular physics relies on the efficient adaptation of the software to high-performance computing (HPC) platforms. Here, we report a systematic benchmarking of two major open-source packages DIRAC, for relativistic molecular electronic structure theory, and Quantum ESPRESSO, for periodic density functional theory simulations, on the Govorun supercomputer. We evaluated multiple build configurations, parallelization schemes, and GPU-enabled implementations to assess scalability, memory performance, and computational throughput.