Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 43, Pages 11814-11824Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp106469x
Keywords
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Funding
- VASP
- ANR (French national research agency) [06-BLAN-0410, 07-BLAN-0272, 06-NANO-053-02]
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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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