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

Autor(en)

Tomas Bucko, Juergen Hafner, Sebastian Lebegue, János G. Angyan

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Université Henri-Poincaré (Nancy I)

Journal

The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

Band

114

Seiten

11814-11824

Anzahl der Seiten

11

ISSN

1089-5639

DOI

https://doi.org/10.1021/jp106469x

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/e1edc525-2d6d-4ff4-8533-47497927769e