TY  - JOUR
ID  - pittir18578
UR  - http://d-scholarship-dev.library.pitt.edu/18578/
IS  - 4
A1  - Al-Saidi, WA
A1  - Voora, VK
A1  - Jordan, KD
Y1  - 2012/04/10/
N2  - 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. © 2012 American Chemical Society.
JF  - Journal of Chemical Theory and Computation
VL  - 8
SN  - 1549-9618
TI  - An assessment of the vdW-TS method for extended systems
SP  - 1503 
AV  - public
EP  -  1513
ER  -