对于具有巧尔斯基分解的多参考系统,分散能量的有效计算:应用于激发状态相互作用
Michał Hapka1, Agnieszka Krzemińska2, Marcin Modrzejewski1
1Faculty of Chemistry, University of Warsaw, ul. L. Pasteura 1, 02-093 Warsaw, Poland.
The journal of physical chemistry letters
|July 26, 2023
概括
我们开发了一种新的算法,用于预测激发状态复合体中的分散相互作用. 这种方法精确计算分散能量,揭示它是激发状态二极管中的关键稳定力.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
- 频谱学是一种光谱学.
背景情况:
- 在兴奋状态复合体中准确预测分散相互作用是具有挑战性的.
- 电子相关性效应使这些计算变得复杂.
- 现有的方法难以同时考虑这些影响.
研究的目的:
- 开发一种有效的算法,用于计算激发状态复合体中的分散能量.
- 为了使任意旋转的系统能够进行准确的计算.
- 调查分散力在稳定激发状态二次体中的作用.
主要方法:
- 开发了一种用于分散能量计算的新算法.
- 算法采用了库伦积分的巧莱斯基分解.
- 使用密度响应函数的递归公式.
- 在多配置对称性适应扰动理论 (SAPT ((MC)) 中应用.
主要成果:
- 该算法表现出一个有利的O ((N ^ 5) 与系统大小的缩放.
- 在具有局部刺激子的二元体上进行了数值应用.
- SAPT (MC) 分析量化了分散能量贡献.
结论:
- 拟议的算法为分散能量预测提供了一个准确和有效的方法.
- 散射能量可以是激发状态二极管中占主导地位的稳定因素.
- 这项工作促进了对激发状态中的分子间相互作用的理解.
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