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Cited by 1,121

The DOI matches its Crossref record; 57 of the 57 references it cites were found in a registry or an index.

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

Bučko, Tomáš, Hafner, Jürgen, Lebègue, Sébastien, Ángyán, János G.·2010·The Journal of Physical Chemistry A
DOI 10.1021/jp106469x
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Abstract

The implementation of technique for full structural optimizations of complex periodic systems in the DFT-PAW package VASP, including the volume and shape of the unit cell and the internal coordinates of the atoms, together with a correction that allows an appropriate modeling of London dispersion forces, as given by the DFT-D2 approach of Grimme [Grimme, S. J. Comp. Chem. 2006, 27, 1787], is reported. Dispersion corrections are calculated not only for the forces acting on the atoms, but also for the stresses on the unit cell. This permits a simultaneous optimization of all degrees of freedom. Benchmark results on a series of prototype systems are presented and compared to results obtained by other methods and experimental data. It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.

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Metadata

Authors
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G.
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2010-10-05
Volume
114
Issue
43
Pages
11814-11824
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp106469x
OpenAlex
W2018471238
Cited by
1,121
References
57
FWCI
28.44
Type
journal article
Language
en
Open access
closed

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