优化Jastrow因子对跨相关方法的优化
J Philip Haupt1, Seyed Mohammadreza Hosseini1, Pablo López Ríos1
1Max-Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
The Journal of chemical physics
|June 8, 2023
概括
在跨相关 (TC) 方法中优化Jastrow因子可以提高量子化学计算的准确性. 这种方法可以在较小的基数组中实现化学精度,从而降低计算成本.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
- 理论化学 理论化学
背景情况:
- 跨相关 (TC) 方法为量子化学提供了高精度的途径.
- 优化Jastrow因子对于TC方法的效率和准确性至关重要.
- 精确计算分子性质需要强大的计算方法.
研究的目的:
- 为了优化灵活的真实空间Jastrow因子用于跨相关 (TC) 方法.
- 为了评估TC方法的性能,优化了Jastrow因子与启动器全配置交互量子蒙特卡洛 (FCIQMC) 结合.
- 评估忽视三体激发对TC-FCIQMC计算的影响.
主要方法:
- 优化Jastrow因子通过最大限度地减少TC参考能量的变量.
- 对第一排分子 (C2,CN,N2,O2) 的全电子原子化能量的计算.
- 在TC-FCIQMC动态中实现和测试一个忽略纯三体激发的近似值.
主要成果:
- 尽量减少TC参考能量的变量,与尽量减少变量能量的相比,产生更好的Jastrow因子.
- 使用优化Jastrow因子的TC方法,使用cc-pVTZ基础集实现了原子化能的化学精度.
- 在TC-FCIQMC动态中忽略三体激发,对相对能量的影响是微不足道的.
- 结果显示的准确性与没有TC的更大的基准集相美.
结论:
- 定制的真实空间Jastrow因子与多配置TC-FCIQMC相结合,提供了一条通往化学准确性的道路.
- 这种方法可以在适度的基数组中进行准确的计算,避免基数组外推和复合技术.
- 该TC方法提供了一个计算高效的途径,以高精度的量子化学结果.
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