Novel method of self-interaction corrections in density functional calculations
Novel method of self-interaction corrections in density functional calculations
复制标题
密度泛函计算中自相互作用修正的新方法
DOI：
10.1002/1097-461x(2001)81:4
复制
发表时间：
2001
影响因子：
2.2
通讯作者：
O. Eriksson
中科院分区：
文献类型：
--
作者：
U. Lundin;O. Eriksson
结果表明，密度泛函理论中常用的自相互作用校正（SIC）并不能消除所有自相互作用。作为替代方案，我们提出了一种新颖的方法，通过构造，该方法完全不受自交互的影响
It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction