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对分子来说,相对论完全自相一致的GW:总能量和电离潜力

Vibin Abraham¹, Gaurav Harsha¹, Dominika Zgid^1,2

¹Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.

Journal of chemical theory and computation

|May 23, 2024

概括

完全自相一致的GW (scGW) 方法准确计算了重元素的特性. 这种相对论方法改善了电离潜力和光谱预测,提供了可靠的计算工具.

科学领域:

量子化学是一种量子化学.
计算物理学的计算物理.
材料科学是一种材料科学.

背景情况:

千瓦近似是电子结构计算的强大工具.
对于重元素来说,相对论效应至关重要.
在GW计算中的自我一致性消除了对初始近似的依赖.

研究的目的:

为含有重元素的分子开发和验证一种相对论,完全自相一致的GW (scGW) 方法.
为了比较scGW的准确性与实验数据和其他GW近似值.
评估scGW对电离潜力,光电子光谱和总能量的性能.

主要方法:

使用精确的两组件 (X2C) 库伦近似实现相对论 scGW 方法.
与SOC-81数据集对第一个电离潜力的基准测试.
与使用PBE和PBE0引用的一次性GW (G0W0) 的比较.
计算光电子光谱和分析分子性质的总能量.

主要成果:

相对主义scGW为重元素提供精确的电离电位,在没有起点依赖的情况下,超过了G0W0与PBE,并与G0W0与PBE0匹配.
计算的光电子光谱与实验数据有很好的一致性.
scGW准确地估计了内部d轨道的电离潜力.
使用scGW计算的总能量对于研究分子几何和振动频率是可靠的.

结论:

相对论 scGW 方法是用于包含重元素的系统的电子结构计算的强大而准确的方法.
这种方法在预测电离电位和光电子光谱方面提供了显著的改进.
scGW为复杂的分子系统提供了一个可行的计算工具,具有合理的扩展.

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