重新审视一半半的功能
Montgomery Gray1, Aniket Mandal1, John M Herbert1
1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
The journal of physical chemistry. A
|April 21, 2025
概括
贝克-李--帕尔 (Becke-Lee-Yang-Parr) "半半"函数 (BH&H-LYP) 具有50%的精确交换,可提供与B3LYP可比的热化学和激发能量的准确性. 这挑战了更高的精确交换百分比损害准确性的观点,使BH&H-LYP成为自我交互错误主导系统的可行选择.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 理论化学 理论化学
背景情况:
- 混合密度函数比半局部函数提供了更好的准确性.
- 传统智慧建议将精确交换限制在20-25%以保持热化学精度.
- 这就是贝克-李--帕尔.
- 半个半个半个
- 函数式 (BH&H-LYP) 常用于具有自我相互作用误差的系统,特别是在时间依赖密度函数理论 (TDDFT) 中用于激发能.
研究的目的:
- 调查假设50%的哈特里-福克交换混合功能性损害了热化学精度的假设.
- 为了评估不同化学性质的不同百分比的确切交换 (B(α) LYP) 的函数的性能.
- 为了确定通用化学应用的精确交换的最佳百分比.
主要方法:
- 正确交换 (α) 的百分比的系统变化在B的LYP函数中.
- 热化学性质的评估,包括原子化能量和反应屏障高度.
- 使用时间依赖密度函数理论 (TDDFT) 对激发能量的评估.
主要成果:
- 在热化学和屏障高度方面,BH&H-LYP (α = 50%) 的准确性与B3LYP相当.
- BH&H-LYP在激发能量方面显示出与B3LYP相似的精度,尽管B3LYP在价值激发方面优越.
- 与B3LYP相比,BH&H-LYP的主要缺点是原子化能量的精度显著下降.
结论:
- 对于使用>25%精确交换的传统禁忌并不普遍合理,因为BH&H-LYP (50%精确交换) 对许多属性提供了具有竞争力的准确性.
- BH&H-LYP适合于由自我相互作用误差主导的系统,例如电荷转移复合体和核心级激发.
- BH&H-LYP为价值激发能提供了可接受的妥协,其用于基态属性的使用不需要对精度下降的过度担忧.
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