AI 中文总结
研究在佩德韦-宗格自相互作用校正中恢复均匀密度极限的问题，通过采用替代轨道密度假设，减少轨道依赖性和叶状密度误差，提出一种广泛准确的非经验局部缩放自相互作用校正广义梯度近似。
AI 中文摘要
佩德韦-宗格自相互作用校正（PZ-SIC）使近似密度泛函对所有单电子密度精确，但牺牲了均匀密度的精确性。本文表明PZ-SIC中使用的轨道密度假设的替代方法可恢复均匀密度极限，还消除了对从平滑多电子密度提取的叶状单电子密度评估近似密度泛函的需要，从而减少轨道依赖性和叶状密度误差。作者在广泛准确的非经验局部缩放自相互作用校正广义梯度近似中展示了这种替代假设。
英文摘要
The Perdew-Zunger self-interaction correction (PZ-SIC) makes approximate density functionals exact for all one-electron densities, but sacrifices exactness for uniform densities. I show that an alternative to the orbital density ansatz employed in PZ-SIC restores the uniform density limit. The new ansatz also eliminates the need to evaluate approximate density functionals on lobed one-electron densities extracted from smooth many-electron densities, thereby reducing orbital dependence and lobed density error. I demonstrate the alternative ansatz in a broadly accurate nonempirical locally scaled self-interaction-corrected generalized gradient approximation.
Comments19 pages 2 figures
