对于跨角相关合星团理论的非代三次数
Maximilian Mörchen1, Alberto Baiardi1, Michał Lesiuk2
1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland.
Journal of chemical theory and computation
|February 17, 2025
概括
我们使用跨相关的哈密尔顿式对结合集群计算实施了扰动性三倍校正. 这种方法通过近似三体运算符来解决计算瓶,提高电子相关性研究的效率.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 理论化学 理论化学
背景情况:
- 合集群 (CC) 方法对于描述电子相关性来说非常强大.
- 转相关性通过相似性转换提供了明确的电子相关性.
- 跨相关的哈密尔顿式引入了非赫尔密特和三体术语.
研究的目的:
- 为了实现跨相关联合集群 (TCC) 的扰动性三倍校正.
- 在TCC中调查三体操作员的近似值.
- 将结果与现有的TCC实现进行比较.
主要方法:
- 对TCC实施扰动性三倍校正.
- 使用正常排序对三体操作员的近似.
- 与基于代码生成的TCC实现进行比较,高达四倍激发.
主要成果:
- 干扰的三倍校正成功实现了.
- 接近三体运算符可以降低计算成本.
- 性能与TCC代码进行了基准测试,高达四倍激发.
结论:
- 扰动三倍校正为TCC提供了一种可行的方法.
- 接近策略对于管理计算扩展至关重要.
- 这项工作为更高效的相关电子结构计算提供了基础.
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