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Issue 32, 2017
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Performance of a nonempirical exchange functional from density matrix expansion: comparative study with different correlations

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Abstract

Recently, Tao and Mo proposed a meta-generalized gradient approximation for the exchange–correlation energy with remarkable accuracy for molecules, solids, and surfaces. To better understand this functional, in this work, we make a comparative study of the TM and TMTPSS functionals, the latter of which is a combination of the TM exchange with the original TPSS correlation functional, on atoms, molecules, and hydrogen-bonded complexes by the use of eight well-known databases. Our calculations show that, while the TMTPSS functional achieves better accuracy for atomization energies or enthalpies of formation, harmonic vibrational frequencies, and atomic excitation energies than the TM functional, it is less accurate for proton affinities, molecular bond lengths, and in particular hydrogen-bonded complexes.

Graphical abstract: Performance of a nonempirical exchange functional from density matrix expansion: comparative study with different correlations

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Publication details

The article was received on 22 Dec 2016, accepted on 19 Jul 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C6CP08761B
Citation: Phys. Chem. Chem. Phys., 2017,19, 21707-21713
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    Performance of a nonempirical exchange functional from density matrix expansion: comparative study with different correlations

    Y. Mo, G. Tian and J. Tao, Phys. Chem. Chem. Phys., 2017, 19, 21707
    DOI: 10.1039/C6CP08761B

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