Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

The Journal of Chemical Physics
Emil ProynovJing Kong

Abstract

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C9 dispersion coefficients is done in a non-empirical fashion. The obtained C9 values of a series of noble atom triplets agree well with highly accurate values in the literature. We also calculate the C9 values for a series of benzene trimers and find a good agreement with high-level ab initio values reported recently in the literature. For the question of damping of the three-body dispersion at short distances, we propose two damping schemes and optimize them based on the benzene trimers data, and the fitted analytic potentials of He3 and Ar3 trimers fitted to the results of high-level wavefunction theories available from the literature. Both damping schemes respond well to the optimization of two parameters.

References

Apr 15, 1989·Physical Review A: General Physics·A D Becke, M R Roussel
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Oct 29, 2005·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
Jan 18, 2006·The Journal of Chemical Physics·Axel D Becke, Erin R Johnson
May 13, 2006·The Journal of Chemical Physics·Erin R Johnson, Axel D Becke
Jun 28, 2007·The Journal of Physical Chemistry. a·Wojciech CencekKrzysztof Szalewicz
Jul 21, 2007·The Journal of Chemical Physics·János G Angyán
Apr 3, 2009·Chemical Physics Letters·Emil ProynovJing Kong
Aug 21, 2009·The Journal of Chemical Physics·Wojciech CencekKrzysztof Szalewicz
Jun 25, 2010·The Journal of Chemical Physics·O Anatole von Lilienfeld, Alexandre Tkatchenko
Sep 8, 2011·The Journal of Chemical Physics·Benjamin JägerEckhard Vogel
Feb 11, 2012·Physical Chemistry Chemical Physics : PCCP·Shuhao WenGregory J O Beran
Sep 26, 2012·Physical Review Letters·Alexandre TkatchenkoMatthias Scheffler
Feb 15, 2013·The Journal of Chemical Physics·A Otero-de-la-Roza, Erin R Johnson
May 10, 2013·The Journal of Physical Chemistry. a·Wojciech CencekKrzysztof Szalewicz

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Citations

Jan 11, 2018·The Journal of Physical Chemistry. a·Martin BlaškoMiroslav Urban
Aug 25, 2021·The Journal of Physical Chemistry. a·Martin BlaškoMiroslav Urban
Nov 25, 2020·The Journal of Physical Chemistry. a·George A PeterssonBarbaro Zulueta
Sep 11, 2018·Journal of Chemical Theory and Computation·Ka Un Lao, John M Herbert
Nov 10, 2020·Chemical Reviews·Peng XuMark S Gordon
Nov 5, 2021·Journal of Chemical Theory and Computation·Julian D GalePaolo Raiteri

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