期刊
JOURNAL OF CHEMICAL PHYSICS
卷 144, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4940734
关键词
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资金
- Ministry of Science and Technology of Taiwan [MOST104-2628-M-002-011-MY3]
- National Taiwan University [NTU-CDP-104R7818]
- Center for Quantum Science and Engineering at NTU [NTU-ERP-104R891401, NTU-ERP-104R891403]
- National Center for Theoretical Sciences of Taiwan
By incorporating the nonempirical strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction problems and noncovalent interactions. In particular, SCAN0-2, which includes about 79% of Hartree-Fock exchange and 50% of second-order Moller-Plesset correlation, is shown to be reliably accurate for a very diverse range of applications, such as thermochemistry, kinetics, noncovalent interactions, and self-interaction problems. (C) 2016 AIP Publishing LLC.
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