| Literature DB >> 26596760 |
W A Al-Saidi1,2, Vamsee K Voora1, Kenneth D Jordan1.
Abstract
The Tkatchenko-Scheffler vdW-TS method [Phys. Rev. Lett.2009, 102, 073005] has been implemented in a plane-wave DFT code and used to characterize several dispersion-dominated systems, including layered materials, noble-gas solids, and molecular crystals. Full optimizations of the structures, including relaxation of the stresses on the unit cells, were carried out. Internal geometrical parameters, lattice constants, bulk moduli, and cohesive energies are reported and compared to experimental results.Year: 2012 PMID： 26596760 DOI： 10.1021/ct200618b
Source DB: PubMed Journal: J Chem Theory Comput ISSN： 1549-9618 Impact factor: 6.006