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  4. How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?
 
research article

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Bremond, Eric Albert Georges  
•
Golubev, Nikolay
•
Steinmann, Stephan N.  
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2014
Journal of Chemical Physics

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 test.

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Type
research article
DOI
10.1063/1.4867195
Web of Science ID

WOS:000336782700019

Author(s)
Bremond, Eric Albert Georges  
Golubev, Nikolay
Steinmann, Stephan N.  
Corminboeuf, Clemence  
Date Issued

2014

Publisher

American Institute of Physics

Published in
Journal of Chemical Physics
Volume

140

Article Number

18A516

Subjects

density functional theory

•

weak interactions

•

atom pairwise dispersion corrections

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
February 5, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/100403
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