Al-Saidi, WA and Voora, VK and Jordan, KD
(2012)
An assessment of the vdW-TS method for extended systems.
Journal of Chemical Theory and Computation, 8 (4).
1503 - 1513.
ISSN 1549-9618
![[img]](http://d-scholarship.pitt.edu/style/images/fileicons/text_plain.png) |
Plain Text (licence)
Available under License : See the attached license file.
Download (1kB)
|
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. © 2012 American Chemical Society.
Share
Citation/Export: |
|
Social Networking: |
|
Details
Metrics
Monthly Views for the past 3 years
Plum Analytics
Altmetric.com
Actions (login required)
 |
View Item |