对第二行元素应用的跨相关方法
Maria-Andreea Filip1, Pablo López Ríos1, J Philip Haupt1
1Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
The Journal of chemical physics
|February 13, 2025
概括
横相关方法准确计算了第二排元素的能量. 这种方法,使用量子蒙特卡洛和合集群,提供更快的融合到完整的基础设置极限.
科学领域:
- 量子化学是一种量子化学.
- 计算物理学的计算物理.
- 原子和分子科学 原子和分子科学
背景情况:
- 精确计算电子结构对于理解化学性质至关重要.
- 传统方法在有效地实现化学精度方面面临挑战,特别是对于较重的元素.
- 在高精度的量子化学计算中,基准集的融合仍然是一个重大障碍.
研究的目的:
- 评估对第二行元素的横相关方法的有效性.
- 调查基准选择对准确性和趋同的影响.
- 为了与已建立的量子化学技术比较跨相关的结果.
主要方法:
- 跨相相关的哈密尔顿人的应用.
- 使用全配置交互量子蒙特卡洛 (FCIQMC) 和合集群 (CC) 方法.
- 基本集大小和类型的系统变化 (例如,cc-pVTZ).
主要成果:
- 跨相关方法证明了对第二行元素的适用性.
- 与传统方法相比,观察到加速趋同到完全基准 (CBS) 极限.
- 通过cc-pVTZ基础集,可以实现化学精确的总能量和电离潜力.
- 使用冷核心近似方法 (冷Ne) 得到了验证.
结论:
- 跨相关方法为第二行元素提供了一个高精度电子结构计算的计算效率高的途径.
- 基础组的选择,特别是cc-pVTZ,对于实现化学精度至关重要.
- 该方法在加速融合方面提供了显著的优势,降低了达到CBS极限的计算成本.
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