Modified regional self‐interaction corrected time‐dependent density functional theory for core excited‐state calculations
Modified regional self‐interaction corrected time‐dependent density functional theory for core excited‐state calculations
复制标题
用于核心激发态计算的修正区域自相互作用校正时间相关密度泛函理论
DOI：
--
复制
发表时间：
2009
影响因子：
3
通讯作者：
K. Hirao
中科院分区：
文献类型：
--
作者：
A. Nakata;T. Tsuneda;K. Hirao
提出了一种改进的区域自相互作用修正（mRSIC）方法，用于含时密度泛函理论（TDDFT）计算中获得精确的核心激发能. mRSIC方法是RSIC方法的改进（Tsuneda等人，J Comput Chem 2003，24，1592）。它考虑了RSIC方法忽略的2s和更高原子轨道的能量贡献。此外，mRSIC改善了高斯基函数对核电子尖点的描述。将mRSIC方法与远程校正（LC）方案相结合，该方案已被证明可以提供准确的价态、里德伯态和电荷转移（CT）激发能。这样做，它大大提高了计算的核心激发能的准确性，并且不影响LC泛函产生的价-，Rydberg-和CT-激发能的精确值。这些结果意味着组合方案对所有激发能形式都是准确的。© 2009 Wiley Periodicals，Inc. J Comput Chem 2009
A modified regional self‐interaction correction (mRSIC) method is proposed for obtaining accurate core‐excitation energies in time‐dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592). It takes into account the energy contributions from 2s and higher atomic orbitals that the RSIC method neglects. Furthermore, mRSIC improves the poor description for the nuclear‐electron cusp of Gaussian basis functions. The mRSIC method was combined with a long‐range correction (LC) scheme, which has been proved to give accurate valence‐, Rydberg‐, and charge transfer (CT)‐excitation energies. In so doing, it dramatically improved the accuracy of the calculated core‐excitation energies and did not affect the already accurate values of valence‐, Rydberg‐, and CT‐excitation energies produced by the LC functionals. These results mean that the combined scheme is accurate for all excitation energy forms. © 2009 Wiley Periodicals, Inc. J Comput Chem 2009