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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
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: |
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| Date of first compliant deposit: | 4 April 2016 | ||||||
| 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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