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首页> 外文期刊>The Journal of Chemical Physics >The performance and relationship among range-separated schemes for density functional theory
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The performance and relationship among range-separated schemes for density functional theory

机译：密度泛函理论范围划分方案的性能和关系

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摘要

The performance and relationship among different range-separated (RS) hybrid functional schemes are examined using the Coulomb-attenuating method (CAM) with different values for the fractions of exact Hartree-Fock (HF) exchange, long-range HF, and a range-separation parameter, where the cases of 1 and 0 were designated as CA and CA0, respectively. Attenuated PBE exchange-correlation functionals with 020 and 0.20 (CA-PBE) and 025 and 0.11 (CA0-PBE) are closely related to the LRC-PBEh and HSE functionals, respectively. Time-dependent density functional theory calculations were carried out for a number of classes of molecules with varying degrees of charge-transfer (CT) character to provide an assessment of the accuracy of excitation energies from the CA functionals and a number of other functionals with different exchange hole models. Functionals that provided reasonable estimates for local and short-range CT transitions were found to give large errors for long-range CT excitations. In contrast, functionals that afforded accurate long-range CT excitation energies significantly overestimated energies for short-range CT and local transitions. The effects of exchange hole models and parameters developed for RS functionals for CT excitations were analyzed in detail. The comparative analysis across compound classes provides a useful benchmark for CT excitations.
机译：使用库仑衰减方法（CAM），使用不同值的精确Hartree-Fock（HF）交换分数，远程HF和一个范围来检查不同范围分隔（RS）混合功能方案之间的性能和关系。 -separation参数，其中1和0的情况分别指定为CA和CA0。具有020和0.20（CA-PBE）和025和0.11（CA0-PBE）的衰减PBE交换相关功能分别与LRC-PBEh和HSE功能密切相关。对具有不同程度的电荷转移（CT）特性的许多种类的分子进行了随时间变化的密度泛函理论计算，以评估CA官能团和许多其他具有不同官能度的官能团的激发能的准确性交换孔模型。发现为局部和短距离CT转换提供合理估计的功能会给远程CT激发带来较大的误差。相反，提供精确的远程CT激发能量的功能大大高估了短距离CT和局部跃迁的能量。详细分析了交换孔模型和为RS激励CT激励开发的参数的影响。化合物类别之间的比较分析为CT激发提供了有用的基准。

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