The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.
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14 May 2014
Research Article|
March 06 2014
How important is self-consistency for the dDsC density dependent dispersion correction?
Éric Brémond;
Éric Brémond
1
Laboratory for Computational Molecular Design
, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
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Nikolay Golubev;
Nikolay Golubev
1
Laboratory for Computational Molecular Design
, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
2Department of Chemistry,
M. V. Lomonosov Moscow State University
, Moscow 119991, Russia
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Stephan N. Steinmann;
Stephan N. Steinmann
a)
1
Laboratory for Computational Molecular Design
, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
3Department of Chemistry,
Duke University
, Durham, North Carolina 27708, USA
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Clémence Corminboeuf
Clémence Corminboeuf
b)
1
Laboratory for Computational Molecular Design
, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
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a)
E-mail: sns25@duke.edu
b)
E-mail: clemence.corminboeuf@epfl.ch
J. Chem. Phys. 140, 18A516 (2014)
Article history
Received:
December 13 2013
Accepted:
February 18 2014
Citation
Éric Brémond, Nikolay Golubev, Stephan N. Steinmann, Clémence Corminboeuf; How important is self-consistency for the dDsC density dependent dispersion correction?. J. Chem. Phys. 14 May 2014; 140 (18): 18A516. https://doi.org/10.1063/1.4867195
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