使用频率依赖的布雷特相互作用的两电子积分的复发公式的分析方程方法
Nobuki Inoue1, Takahito Nakajima1
1RIKEN Center for Computational Science, Kobe, Hyogo, Japan.
Journal of computational chemistry
|July 11, 2023
概括
本研究引入了一种递归方法,用于计算电子结构计算中涉及频率依赖的Breit相互作用的两电子积分. 这些发现验证了复发关系,并为计算化学引入了一个新的函数.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 理论化学 理论化学
背景情况:
- 计算双电子积分对于电子结构计算至关重要.
- 频率依赖的布雷特相互作用对于相对论效应很重要.
- 现有的方法可能在效率或范围上有局限性.
研究的目的:
- 开发一种高效的递归方案,用于计算频率依赖的布雷特相互作用的两电子积分.
- 对于特定的潜能来导出广义化的分子不完整马函数的明确表达式.
- 为衍生函数提供计算实现.
主要方法:
- 一个基于先前验证的垂直递归关系的递归方案.
- 对一般化分子不完整马函数的明确表达式的导出.
- 为这些函数开发非对称公式.
- 对一般化分子不完整马函数的计算方法的实施.
主要成果:
- 对积分的垂直和水平复制关系的验证.
- 对一般化分子不完整马函数的显式表达式和非对称公式的导出.
- 数字计算显示了这些函数的显著能量依赖.
结论:
- 拟议的递归方案对于计算频率依赖的布雷特相互作用的两电子积分是有效的.
- 衍生出的广义分子不完整马函数及其实现是电子结构计算的宝贵工具.
- 这些功能的能量依赖性凸显了频率依赖处理的重要性.
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