| Reference : Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Den... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Chemistry Physical, chemical, mathematical & earth Sciences : Physics | |||
| Physics and Materials Science; Computational Sciences | |||
| http://hdl.handle.net/10993/34377 | |||
| Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding | |
| English | |
| Mortazavi, Majid [] | |
| Brandenburg, Jan Gerit [] | |
| Maurer, Reinhard J. [] | |
Tkatchenko, Alexandre  [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >] | |
| Jan-2018 | |
| Journal of Physical Chemistry Letters | |
| American Chemical Society | |
| 9 | |
| 399-405 | |
| Yes (verified by ORBilu) | |
| International | |
| 1948-7185 | |
| 1948-7185 | |
| Washington | |
| DC | |
| [en] Accurate prediction of structure and stability of molecular crystals is crucial
in materials science and requires reliable modeling of long-range dispersion interactions. Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. 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 with a full DFT treatment. This suggests that vdW-inclusive DFTB3 can serve as a viable structural prescreening tool in crystal structure prediction. | |
| http://hdl.handle.net/10993/34377 |
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