通过自适应性选择由时刻膨胀驱动的激发分组来融合高水平的合集群能量
Karthik Gururangan1, Piotr Piecuch1,2
1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA.
The Journal of chemical physics
|August 23, 2023
概括
本研究引入了一种用于准确合集群 (CC) 能量计算的自动化方法. 它适应性地选择关键组件,以高效地实现与完整治疗相美的高水平结果.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 理论化学是一种理论化学.
背景情况:
- 高级合集群 (CC) 方法对于准确的电子能源计算至关重要.
- 激发集群的完整处理 (例如,CCSDT) 在计算上昂贵.
- 像CCSD的非代三倍校正这样的标准近似可能并不总是足够的.
研究的目的:
- 开发一种新的自动化方法,用于快速融合高层次的CC能源.
- 为了达到与CCSDT计算相匹配的准确性,而无需全额计算成本.
- 为了解决现有的近似CC方法的局限性.
主要方法:
- 对于集群操作员而言,一种适应性选择的激发分组.
- 灵感来自CC(P;Q) 时刻扩张,用于选择两体以上的术语.
- 应用到分子示例来验证方法.
主要成果:
- 具有接近CCSDT基准的电子能量的回收能力.
- 在标准三倍校正失败的情况下,成功应用.
- 实现高水平CC能源的高效融合.
结论:
- 拟议的自适应方法提供了一个高效和自动化的途径,以准确的CC能量.
- 这种方法为获得高水平的CC结果提供了可行的替代方案.
- 它提高了准确的量子化学计算的实际应用性.
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