Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 4, Pages 1503-1513Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct200618b
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Funding
- National Science Foundation [CHE 0809457]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1111235] Funding Source: National Science Foundation
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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.
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