在降级相对论合集群方法上.
Alexander V Oleynichenko1,2, Artem S Rumiantsev1,3, Andréi Zaitsevskii1,4
1Petersburg Nuclear Physics Institute Named by B.P. Konstantinov of National Research Centre "Kurchatov Institute," Orlova roshcha 1, Gatchina, Leningradskaya Oblast 188300, Russia.
The Journal of chemical physics
|July 25, 2025
概括
塔克分解在相对论合集群计算中有效地压缩振幅张量. 这种方法在重原子系统中实现了高精度,改善了复杂分子建模的计算缩放.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 材料科学 材料科学 材料科学
背景情况:
- 相对论合集群 (RCC) 方法对于准确的电子结构计算至关重要,特别是对于重元素.
- 在RCC方法中,振幅张量因其大小而变得具有计算成本.
- 需要有效的张量分解技术来降低计算成本而不牺牲准确性.
研究的目的:
- 为了研究塔克尔分解效率对于广度张量在单参考相对论合集群单和双激发 (SR-RCCSD).
- 评估降级降级的可行性,以提高SR-RCCSD的计算扩展性.
- 用压缩振幅张量器评估相关性能量估计的准确性.
主要方法:
- 在 (AuCl) n链,Aun集群和YbCl2集群模型上进行基准计算.
- 在SR-RCCSD中将塔克分解应用于振幅张量.
- 通过拒绝小单数值来分析压缩速率和相关性能量估计的准确性.
- 戈德斯通图表技术与反对称的布兰多方法的比较.
主要成果:
- 在中等大小的系统和反应能量的相关性能量估计中达到1kJ/mol的精度.
- 证明了振幅张量器的高压缩率,使张量器大小显著减少 (例如,YbCl7双振幅的~3%).
- 证实了SR-RCCSD降级的可行性,从而改善了计算缩放.
- 突出了戈德斯通图表技术的优势.
结论:
- 塔克分解是压缩广度张量在SR-RCCSD中的有效方法.
- 通过塔克分解减少等级,可显著提高重元素系统的计算效率.
- 拟议的方法可以高精度建模包含重原子的更大,更复杂的系统.
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