论文标题
通过全球天然轨道功能消除离域误差的出色改进
Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
论文作者
论文摘要
这项工作评估了最近提出的全球天然轨道功能（GNOF）的性能，以与电荷定位误差相比。 GNOF在静态和动态电子相关性之间提供了良好的平衡，从而在保留自旋的同时，即使对于具有高度多配置特征的系统，也可以保持准确的总能量。对功能进行了一些分析，即i）电荷如何分布在两个片段的超系统中，ii）电离电位的稳定性同时增加了系统大小，iii）中性和带电的硅藻系统的势能曲线。发现GNOF实际上可以消除许多研究系统中的电荷定位误差，或者大大改善了先前使用PNOF7获得的结果。
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate total energies while preserving spin, even for systems with a highly multi-configurational character. Several analyses were applied to the functional, namely i) how the charge is distributed in super-systems of two fragments, ii) the stability of ionization potentials while increasing the system size, and iii) potential energy curves of a neutral and charged diatomic system. GNOF was found to practically eliminate the charge delocalization error in many of the studied systems or greatly improves the results obtained previously with PNOF7.
