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Updated: Jan 15, 2026

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一个单一的GPU实现的第一原则分子动力学

François Gygi1

  • 1Department of Computer Science, University of California, Davis, California 95616, USA.

The Journal of chemical physics
|October 15, 2025
PubMed
概括

本研究介绍了用于第一原理分子动力学 (FPMD) 模拟的快速单个图形处理单元 (GPU) 实现. 优化的代码显著加速了复杂的分子动力学计算,提高了计算效率.

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