MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Chemical Science - Tập 7 Số 8 - Trang 5032-5051
Haoyu S. Yu1,2,3,4,5, Xiao He2,3,4,6,7, Shaohong L. Li1,2,3,4,5, Donald G. Truhlar1,2,3,4,5
1Chemical Theory Center
2Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
3Inorganometallic Catalyst Design Center
4Minnesota Supercomputing Institute
5University of Minnesota
6NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai, China
7State Key Laboratory of Precision Spectroscopy and Department of Physics, East China Normal University, Shanghai, China

Tóm tắt

We report a global-hybrid approximation, MN15, to the exchange–correlation functional of Kohn–Sham theory with broadly accurate performance for both multi-reference and single-reference systems.

Từ khóa


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