对于DFT和TDDFT计算中的封闭外超重元素化物,相对论有效核心潜力的性能
Tingting Yang1, Xuan Li1, Minggang Guo1
1College of Physics and Optoelectronics Technology, Baoji Key Laboratory of Micro-Nano Optoelectronics and Terahertz Technology, Baoji University of Arts and Sciences, Baoji, People's Republic of China.
Journal of computational chemistry
|February 7, 2026
概括
小核伪电位 (PPs) 在密度函数理论 (DFT) 和时间依赖的DFT (TDDFT) 计算中准确地预测超重元素化物的特性,即使具有强大的自旋轨道合 (SOC). 这些PP为超重元素提供可靠的结果.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 相对论效应的相对论效应
背景情况:
- 伪潜值 (PPs) 对于密度函数理论 (DFT) 和时间依赖的 DFT (TDDFT) 计算至关重要.
- 对于PP的准确性,特别是对于超重元素的旋转轨道合 (SOC),仍未得到充分的研究.
- 超重元素表现出强烈的SOC效应,需要精确的理论处理.
研究的目的:
- 为了评估超重元素化物小核心能量一致PP的性能.
- 为了将基于PP的DFT和TDDFT结果与包括SOC在内的全电子计算进行比较.
- 评估交换相关函数和基础集对PP准确性的影响.
主要方法:
- 使用了斯图加特集团开发的小核心能源一致的PP.
- 对基本状态属性 (债券长度,力常数,离散能) 进行了DFT计算.
- 进行了垂直激发能量的TDDFT计算.
- 将结果与所有电子的迪拉克-库伦 (Dirac-Coulomb) -高恩特 (Gaunt) 哈密尔顿式计算进行比较.
主要成果:
- 对于标量相对论和SOC计算,PPs与全电子结果有很好的一致性.
- 与全电子结果的偏差在很大程度上对交换相关函数的选择不敏感.
- 在PP计算中,基准对计算属性的影响是最小的.
- PPs为超重元素化物提供了合理的准确性.
结论:
- 小核心能量一致的PP对超重元素化物进行DFT和TDDFT研究是可靠的.
- 这些PP有效地捕捉了超重元素中强烈的SOC效应.
- 这些发现支持在未来对超重元素化合物的研究中使用这些PP.
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