SOiCISCF:将SOiCI和iCISCF结合起来,用于对旋转轨道合的变化处理
Yang Guo1, Ning Zhang2, Wenjian Liu1
1Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, China.
Journal of chemical theory and computation
|September 20, 2023
概括
旋转轨道合配置相互作用自相一致场 (SOiCISCF) 方法通过优化带有旋转轨道合 (SOC) 的轨道来准确计算电子细结构. 这种方法通过完全包括轨道放松效应来提高重元素的精度.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 相对论量子力学相对论量子力学
背景情况:
- 准确计算重元素中的电子微型结构对于理解重元素的性质至关重要.
- 像SOiCI这样的现有方法虽然准确,但不能完全考虑由旋转轨道合 (SOC) 引起的轨道松.
- 尺度相对论轨道限制了SOC诱导效应的完整处理.
研究的目的:
- 开发和验证一种新的计算方法,SOiCISCF,它完全结合了在SOC的存在下轨道放松效应.
- 为了提高重元素系统的细结构计算的准确性.
- 为了证明SOiCISCF对p块元素的有效性.
主要方法:
- 该研究引入了自旋轨道合配置相互作用自相一致场 (SOiCISCF) 方法.
- 在SOC的存在下,SOiCISCF可自始终优化实值轨道.
- 它使用iCISCF算法用于大型活动空间,并结合了双组和时间逆转对称性以提高效率.
主要成果:
- SOiCISCF准确地解释了SOC引起的轨道放松和偏振.
- 该方法为含有重元素的系统提供高度精确的细结构.
- 展示了p块元素的结果,证明了该方法的有效性.
结论:
- 在计算电子微型结构方面,SOiCISCF提供了显著的进步,特别是在重元素方面.
- 该方法成功地解决了以前方法的局限性,完全包括SOC诱导的轨道放松.
- SOiCISCF是一个计算效率高,准确的工具,用于相对论量子化学.
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