在GPU加速的飞行中非adiabatic半经典动态
Christopher A Myers1, Ken Miyazaki2, Thomas Trepl3
1Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, USA.
The Journal of chemical physics
|August 28, 2024
概括
我们开发了PySCES,这是一个GPU加速的代码,用于模拟非adiabatic动态. 这种计算工具可以有效地建模复杂系统中激发状态动态.
科学领域:
- 计算化学计算化学
- 量子动力学 量子动力学是什么?
- 材料科学 材料科学 材料科学
背景情况:
- 模拟非相应激发状态动态对于理解化学反应和材料特性至关重要.
- 现有的方法经常面临复杂系统的计算局限性.
研究的目的:
- 介绍PySCES,这是一个新的计算工具,用于GPU加速的飞行式非adiabatic动态.
- 为了证明PySCES对复杂分子系统的效率和能力.
主要方法:
- 将线性化半古典动力学方法与TeraChem电子结构程序进行接口.
- 开发一个Python代码 (PySCES) 用于半古典动态与飞行电子结构计算.
- 在多个GPU节点实现并行实现,以提高性能.
主要成果:
- 成功演示了 PySCES 的计算工作流.
- 介绍了两个系统的计时基准:在乙二中的烯和-酸/烯电荷转移系统.
- 展示了模拟跨多个电子状态的超快速电荷转移动态的能力.
结论:
- PySCES提供了一种高效的半经典方法,用于建模非adiabatic兴奋状态动态.
- 这种实现促进了复杂分子,材料和凝聚相系统的研究.
- GPU 加速显著提高了这些模拟的计算可行性.
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