构建强烈直角的双边函数和组函数与一般的旋转轨道函数的构造
Kaho Nakatani1, Naoki Nakatani1
1Department of Chemistry, Tokyo Metropolitan University, 1-1, Minami-Osawa, Hachioji 192-0397, Japan.
The Journal of chemical physics
|July 16, 2025
概括
本研究使用组函数模型重新阐述了强直角双子数 (APSG) 方法的反对称积. 这种新方法准确地描述了强相关性,并检测了量子化学计算的双晶体中的不稳定性.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
背景情况:
- 此前开发的强直角双子 (APSG) 方法的反对称产物允许混合单元和三元双子.
- 量子系统中的强相关性对传统的计算方法构成了挑战.
研究的目的:
- 通过使用组函数模型重新制定和扩展APSG方法.
- 通过打破旋转对称性,同时保持计算简单性来描述强相关性.
- 提供一个框架,用于检测双子和组函数中的不稳定性.
主要方法:
- 在组函数模型中对APSG方法的重构.
- 使用一般的旋转轨道来构建强烈直角的双元/组函数.
- 对相关的团进行数值分析.
主要成果:
- 重构的APSG模型可以通过打破S2和Sz对称性来描述强相关性.
- 数值结果表明,在标准APSG模型中,非对线旋转状态不太可能是基本状态.
- 对于奇数电子,观察到旋转不受限制的对称性破裂,对线状态,导致非对线基本状态.
结论:
- 开发的框架有效地检测双子和组函数中的不稳定性.
- 这种方法为研究强烈相关的电子系统提供了有价值的参考状态.
- 该方法在描述强相关性和保持计算可处理性之间提供了平衡.
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