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Issue 23, 2016
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Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

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Abstract

We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson–Janesko–Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal–organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

Graphical abstract: Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

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Publication details

The article was received on 12 Mar 2016, accepted on 19 May 2016 and first published on 24 May 2016


Article type: Communication
DOI: 10.1039/C6CP01697A
Citation: Phys. Chem. Chem. Phys., 2016,18, 15519-15523
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    Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

    J. G. Brandenburg, E. Caldeweyher and S. Grimme, Phys. Chem. Chem. Phys., 2016, 18, 15519
    DOI: 10.1039/C6CP01697A

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