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Structure and stability of molecular crystals with many body dispersion inclusive density functional tight binding
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Mortazavi, Majid, Brandenburg, Jan Gerit, Maurer, Reinhard J. and Tkatchenko, Alexandre (2018) Structure and stability of molecular crystals with many body dispersion inclusive density functional tight binding. The Journal of Physical Chemistry Letters, 9 (2). pp. 399-405. doi:10.1021/acs.jpclett.7b03234
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Official URL: https://doi.org/10.1021/acs.jpclett.7b03234
Abstract
Accurate prediction of structure and stability of molecular crystals is crucial in materials science and requires reliable modeling of long-range dispersion interactions. Semi-empirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. Here, we combine the Tkatchenko-Scheffler van-der-Waals method (TS) and the many body dispersion method (MBD) with third-order density functional tight-binding (DFTB3) via a charge population-based method. We find an overall good performance for the X23 benchmark database of molecular crystals, despite an underestimation of crystal volume that can be traced to the DFTB parametrization. We achieve accurate lattice energy predictions with DFT+MBD energetics on top of vdW-inclusive DFTB3 structures, resulting in a speedup of up to 3000 times compared to a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction.
| Item Type: | Journal Article | ||||||||||||
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| Subjects: | Q Science > QD Chemistry | ||||||||||||
| Divisions: | Faculty of Science > Chemistry | ||||||||||||
| Library of Congress Subject Headings (LCSH): | Molecular crystals, Electronic structure | ||||||||||||
| Journal or Publication Title: | The Journal of Physical Chemistry Letters | ||||||||||||
| Publisher: | American Chemical Society | ||||||||||||
| ISSN: | 1948-7185 | ||||||||||||
| Official Date: | 18 January 2018 | ||||||||||||
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| Volume: | 9 | ||||||||||||
| Number: | 2 | ||||||||||||
| Page Range: | pp. 399-405 | ||||||||||||
| DOI: | 10.1021/acs.jpclett.7b03234 | ||||||||||||
| Status: | Peer Reviewed | ||||||||||||
| Publication Status: | Published | ||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
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