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Calculating dispersion interactions using maximally localized Wannier functions

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Andrinopoulos, Lampros, Hine, Nicholas and Mostofi, Arash A. (2011) Calculating dispersion interactions using maximally localized Wannier functions. Journal of Chemical Physics, 135 (15). 154105 . doi:10.1063/1.3647912

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Official URL: http://dx.doi.org/10.1063/1.3647912

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Abstract

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett.100, 053002 (2008)10.1103/PhysRevLett.100.053002; J. Phys. Chem. A113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the total energy of a system calculated with density-functional theory. We test it on a set of atomic and molecular dimers of increasing complexity (argon, methane, ethene, benzene, phthalocyanine, and copper phthalocyanine) and demonstrate that the method, as originally proposed, has a number of shortcomings that hamper its predictive power. In order to overcome these problems, we have developed and implemented a number of improvements to the method and show that these modifications give rise to calculated binding energies and equilibrium geometries that are in closer agreement to results of quantum-chemical coupled-cluster calculations.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Van der Waals forces
Journal or Publication Title: Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 17 October 2011
Dates:
DateEvent
17 October 2011Published
19 September 2011Accepted
Volume: 135
Number: 15
Article Number: 154105
DOI: 10.1063/1.3647912
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/G055882/1 (EPSRC)

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