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Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods

机译：利用普通Zunger和局部缩放自相互作用校正方法研究偶极偏振力密度函数预测和水簇电离能的自相互作用误差研究

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Sharmin Akter; Yoh Yamamoto; Carlos M. Diaz; Koblar A. Jackson; Rajendra R. Zope; Tunna Baruah;
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1. Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory [J] . Vydrov OA, Scuseria GE The Journal of Chemical Physics . 2005,第18期

机译：Perdew-Zunger自相互作用校正的密度泛函理论中的电离势和电子亲和力
2. Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations [J] . Lehtola Susi, Head-Gordon Martin, Jonsson Hannes Journal of chemical theory and computation: JCTC . 2016,第7期

机译：Perdew-Zunger自相互作用校正的密度泛函理论计算中的复轨道，多个局部极小和对称破坏
3. lonization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory [J] . Oleg A.Vydrov, Gustavo E.Scuseria The Journal of Chemical Physics . 2005,第18期

机译：Perdew-Zunger自相互作用校正的密度泛函理论中的电离势和电子亲和力
4. Electronic structure of materials using self-interaction corrected density functional theory [C] . Adolfy Hoisie, Stefan Goedecker, Jurg Hutter, ACM/IEEE conference on Supercomputing . 1996

机译：基于自相互作用校正密度泛函理论的材料电子结构
5. Development and Assesment of Local Scaled Self-Interaction Corrected Density Functional Method with Simple Scaling Factor [D] . Romero Gonzalez, Selim Sabag. 2020

机译：具有简单缩放因子的局部尺度自相互作用校正密度功能方法的开发与评估
6. Self-interaction error overbinds water clusters but cancels in structural energy differences [O] . Kamal Sharkas, Kamal Wagle, Biswajit Santra, 2020

机译：自交互错误超出水簇但在结构能量差异中取消
7. The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules [O] . Klüpfel, Simon, Klüpfel, Peter, Jónsson, Hannes 2013

机译：perdew-Zunger自相互作用校正对密度的影响关于小分子能量学的功能

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods

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