两个电子积分的平行化在无线无线无限顺序的两个组件的哈密尔顿式中
Chinami Takashima1, Hiromi Nakai1,2
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
Journal of chemical theory and computation
|March 6, 2025
概括
一种新的并行化方法加快了对二元相对论理论的计算速度. 这种高效的方法增强了复杂系统的计算化学,如金属复合体.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 相对论量子力学的量子力学.
背景情况:
- 准确计算两电子积分对于相对论量子化学至关重要.
- 现有的方法在复杂系统的计算扩展方面面临挑战.
- 对于重元素来说,二元相对论的哈密尔顿式是必不可少的.
研究的目的:
- 开发一种高效的并行化方案,用于计算二元相对论中的二电子积分.
- 为了提高性能,将该方案与线性缩放技术相结合.
- 为了证明对大型分子系统的适用性.
主要方法:
- 开发了一个基于无旋转无限顺序二元组件哈密尔顿式的并行算法.
- 在GAMESS程序中使用分布式数据接口和分布式内存.
- 将并行化与局部单位转换 (线性缩放技术) 结合起来.
主要成果:
- 通过数值评估证明了并行化方案的效率.
- 成功实现了多过程计算的算法.
- 计算了金属复合体[Pt13(C7H7) ]2+的总能量.
结论:
- 开发的并行程序有效地加速了双组件相对论计算.
- 与线性缩放方法的集成可以提高大型系统的计算效率.
- 这种方法对研究复杂的金属复合体和其他重元素系统具有前景.
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