Kerwin Hui
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View article: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Open
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a su…
View article: Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory
Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory Open
We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai,J. Chem. Phys., 2012,136, 154104].
View article: SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters Open
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 existin…
View article: The van der Waals interactions in rare-gas dimers: the role of interparticle interactions
The van der Waals interactions in rare-gas dimers: the role of interparticle interactions Open
We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear–electron, electron–electron, and nuclear–nuclear interactions).
View article: SCAN-based hybrid and double-hybrid density functionals from parameter-free models
SCAN-based hybrid and double-hybrid density functionals from parameter-free models Open
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing parameter-free hybrid and double-hybrid models, we propose…