金属团簇高能光电离计算中局域自相互作用修正引起的寄生振荡
Spurious oscillations from local self-interaction correction in high energy photoionization calculations for metal clusters
摘要：
我们发现，对于简单金属团簇，在局域密度近似的框架下，采用自相互作用修正（SIC）的基态单电子描述强烈地污染了高能光电离截面，其中包含节点的子壳层具有寄生振荡.这种效果被示出连接到非物理结构，SIC产生在随后的状态相关的径向势周围的位置，其中相应的轨道密度达到节点零。精确消除电子自相互作用的非局域Hartree-Fock完全不受这种影响。据推测，虽然SIC在很大程度上是不重要的高光子能量，它在本地框架内的任何实施可以诱导非物理振荡的金属簇的高能光光谱指向一个一般需要谨慎选择适当的理论工具。
英文摘要：
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross sections with spurious oscillations for a subshell containing node(s). This effect is shown connected to the unphysical structure that SIC generates in ensuing state-dependent radial potentials around a position where the respective orbital density attains nodal zero. Non-local Hartree-Fock that exactly eliminates the electron self-interaction is found entirely free from this effect. It is inferred that while SIC is largely unimportant in high photon-energies, any implementation of it within the local frame can induce unphysical oscillations in the high energy photospectra of metal clusters pointing to a general need for caution in choosing appropriate theoretical tools.
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。
