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<p>The Boltzmann transport equation (BTE) with electron-phonon (<i>e</i>-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the <i>e</i>-ph collision integral is the most important step in the BTE, but it remains computationally costly, even with current MPI+OpenMP parallelization. This challenge makes it difficult to study materials with large unit cells and to achieve high resolution in momentum space. Here, we show acceleration of BTE calculations of electronic transport and ultrafast dynamics using graphical processing units (GPUs). We implement a novel data structure and algorithm, optimized for GPU hardware and developed using OpenACC, to process scattering channels and efficiently compute the collision integral. This approach significantly reduces the overhead for data referencing, movement, and synchronization. Relative to the efficient CPU implementation in the open-source package PERTURBO (v2.2.0), used as a baseline, this approach achieves a speed-up of 40 times for both transport and nonequilibrium dynamics on GPU hardware, and achieves nearly linear scaling up to 100 GPUs. The novel data structure can be generalized to other electron interactions and scattering processes. We released this GPU implementation in the latest public version (v3.0.0) of PERTURBO. The new MPI+OpenMP+GPU parallelization substantially accelerates electron-phonon coupling and electron dynamics calculations, providing a scalable computational framework and a foundation for future large-scale studies in both conventional and quantum materials.</p>

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Efficient GPU parallelization of electronic transport and nonequilibrium dynamics from electron-phonon interactions in the Perturbo code

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月16日

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  • Shiyu Peng,
  • Donnie Pinkston,
  • Jia Yao,
  • Sergei Kliavinek,
  • Ivan Maliyov,
  • Marco Bernardi

摘要

The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the e-ph collision integral is the most important step in the BTE, but it remains computationally costly, even with current MPI+OpenMP parallelization. This challenge makes it difficult to study materials with large unit cells and to achieve high resolution in momentum space. Here, we show acceleration of BTE calculations of electronic transport and ultrafast dynamics using graphical processing units (GPUs). We implement a novel data structure and algorithm, optimized for GPU hardware and developed using OpenACC, to process scattering channels and efficiently compute the collision integral. This approach significantly reduces the overhead for data referencing, movement, and synchronization. Relative to the efficient CPU implementation in the open-source package PERTURBO (v2.2.0), used as a baseline, this approach achieves a speed-up of 40 times for both transport and nonequilibrium dynamics on GPU hardware, and achieves nearly linear scaling up to 100 GPUs. The novel data structure can be generalized to other electron interactions and scattering processes. We released this GPU implementation in the latest public version (v3.0.0) of PERTURBO. The new MPI+OpenMP+GPU parallelization substantially accelerates electron-phonon coupling and electron dynamics calculations, providing a scalable computational framework and a foundation for future large-scale studies in both conventional and quantum materials.