Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yuzao81927

【摘要】

：

　　We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density func-tional theory by using a nonempirical scaling correction app

【作者】

：

DaDi Zhang Xiao Zheng Chen Li Weitao Yang

【机构】

：

Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technolo

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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　　We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density func-tional theory by using a nonempirical scaling correction approach developed in [Zheng et al.J.Chem.

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Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory

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