Article (Scientific journals)
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
Mortazavi, Majid; Brandenburg, Jan Gerit; Maurer, Reinhard J. et al.
2018In Journal of Physical Chemistry Letters, 9, p. 399-405
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Abstract :
[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.
Disciplines :
Chemistry
Physics
Author, co-author :
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
External co-authors :
yes
Language :
English
Title :
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
Publication date :
January 2018
Journal title :
Journal of Physical Chemistry Letters
ISSN :
1948-7185
Publisher :
American Chemical Society, Washington, United States - District of Columbia
Volume :
9
Pages :
399-405
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
Computational Sciences
Available on ORBilu :
since 03 February 2018

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