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An assessment of the vdW-TS method for extended systems

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

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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.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Al-Saidi, WAalsaidi@pitt.eduALSAIDI0000-0001-6714-4832
Voora, VK
Jordan, KDjordan@pitt.eduJORDAN
Date: 10 April 2012
Date Type: Publication
Journal or Publication Title: Journal of Chemical Theory and Computation
Volume: 8
Number: 4
Page Range: 1503 - 1513
DOI or Unique Handle: 10.1021/ct200618b
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1549-9618
Date Deposited: 30 Apr 2013 20:41
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/18578

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