A generally applicable atomic-charge dependent London dispersion correction

The so-called D4 model is presented for the accurate computation of London dispersion interactions in density functional theory approximations (DFT-D4) and generally for atomistic modeling methods. In this successor to the DFT-D3 model, the atomic coordination-dependent dipole polarizabilities are s...

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Bibliographic Details
Published in:The Journal of chemical physics 2019-04, Vol.150 (15), p.154122
Main Authors: Caldeweyher, Eike, Ehlert, Sebastian, Hansen, Andreas, Neugebauer, Hagen, Spicher, Sebastian, Bannwarth, Christoph, Grimme, Stefan
Format: Article
Language:English
Subjects:
Approximation
Benchmarks
Coefficients
Damping
Density functional theory
Dipoles
Dispersion
Electronegativity
Empirical analysis
Mathematical models
Model accuracy
Parameters
Physics
Quadrupole interaction
Quadrupoles
Radon
Thermochemical properties
Time dependence
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