修改两个和三个中心电子排斥积分的瑞斯方程的计算
Vladimir V Poddubnyy1, Ilya O Glebov1
1Chemistry Department, Moscow State University, Leninskie Gory 1-3, Moscow 119991, Russia.
The Journal of chemical physics
|February 5, 2026
概括
本研究介绍了量子化学中高斯型轨道积分的高效Rys二次方程方法. 这些方法显著加快了核吸引力和电子排斥积分计算,提高了计算效率.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
- 理论化学 理论化学
背景情况:
- 高斯型轨道 (GTO) 是量子化学计算的基础.
- 对各种积分的高效计算对于量子化学的进步至关重要.
- 现有的方法可能会出现计算瓶.
研究的目的:
- 开发和实施有效的方法来计算核吸引力和电子排斥积分.
- 为了利用Rys方程来提高计算性能.
- 将新方法的效率与LIBINT等既有图书馆的效率进行比较.
主要方法:
- 实现核吸引和二,三中心电子排斥积分计算.
- 瑞斯方程的应用在积分计算中.
- 对于特定的电子排斥积分,使用了修改后的Rys二次方程,根数较少.
主要成果:
- 通过使用修改后的Rys方程,实现了对某些电子排斥积分计算的1.6倍加速度.
- 核吸引积分计算表明,与LIBINT相比,对于静电电位任务的速度增加了8-10倍.
- 三中心电子排斥积分的计算速度是LIBINT的2-4倍.
结论:
- 实施的瑞斯方程方法为关键量子化学积分提供了显著的计算加速度.
- 修改后的Rys方程为加速特定积分计算提供了一种可行的方法.
- 这些进步有助于更有效的量子化学模拟.
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