Charge-Population Based Dispersion Interactions for Molecules and Materials



DFTB+MBD

Charge-Population Based Dispersion Interactions for Molecules and Materials

Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101, (2016)

 A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.  

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