密度泛函理论中的非Koopmans修正：再论自相互作用
Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited
摘要：
在有效单电子理论中，自相互作用通过电子态的能量作为其占据的函数的非物理依赖性表现出来，这导致与理想的Koopmans趋势的重要偏差，并强烈影响电子结构预测的准确性。在这里，我们研究的非Koopmans行为的本地和半本地的密度泛函理论（DFT）的总能量方法作为一种手段来量化和纠正自相互作用的错误。我们引入了一个非Koopmans自相互作用的校正，概括了Perdew-Zunger计划，并证明了它的显着改善的性能，在纠正DFT近似的缺陷，自相互作用的基本和实际相关的问题。
英文摘要：
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans trend and strongly affects the accuracy of electronic-structure predictions. Here, we study the non-Koopmans behavior of local and semilocal density-functional theory (DFT) total energy methods as a means to quantify and to correct self-interaction errors. We introduce a non-Koopmans self-interaction correction that generalizes the Perdew-Zunger scheme, and demonstrate its considerably improved performance in correcting the deficiencies of DFT approximations for self-interaction problems of fundamental and practical relevance.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
