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

Author:

Zhang DaDi1,Zheng Xiao12,Li Chen3ORCID,Yang Weitao34

Affiliation:

1. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China

2. Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China

3. Department of Chemistry, Duke University, Durham, North Carolina 27708, USA

4. Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China

Funder

Strategic Priority Research Program (B) of the Chinese Academy of Sciences

National Science Foundation (NSF)

National Natural Science Foundation of China (NSFC)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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