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Updated: May 26, 2025

On-Chip Crystallization and Large-Scale Serial Diffraction at Room Temperature
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在使用CRYSTAL的CPU/GPU架构上进行大型DFT材料计算的加速线性代数

Giacomo Ambrogio1, Lorenzo Donà1, Jacques K Desmarais1

  • 1Dipartimento di Chimica, Università di Torino, via Giuria 5, 10125 Torino, Italy.

The Journal of chemical physics
|February 25, 2025
PubMed
概括

图形处理单元 (GPU) 为水晶电子结构包加速线性代数,显著降低大型系统上固态密度函数理论模拟的计算成本.

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