An Assessment of the vdW-TS Method for Extended Systems

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• 作者：W. A. Al-Saidi ; Vamsee K. Voora ; Kenneth D. Jordan
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：April 10, 2012
• 年：2012
• 卷：8
• 期：4
• 页码：1503-1513
• 全文大小：453K
• 年卷期：v.8,no.4(April 10, 2012)
• ISSN：1549-9626

文摘

The Tkatchenko鈥揝cheffler 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.