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Communication: Charge-population based dispersion interactions for molecules and materials

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Stöhr, M., Michelitsch, G. S., Tully, J. C., Reuter, K., & Maurer, R. J. (2016). Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics, 114(15): 151101. doi:10.1063/1.4947214.

Cite as: https://hdl.handle.net/21.11116/0000-000A-BB1C-5
We introduce a system-independent method to derive effective atomic C6 coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in electronic structure calculations without recourse to electron-density partitioning schemes and expands their applicability to semi-empirical methods and tight-binding Hamiltonians. We show that the accuracy of our method is en par with established electron-density partitioning based approaches in describing intermolecular C6 coefficients as well as dispersion energies of weakly bound molecular dimers, organic crystals, and supramolecular complexes. We showcase the utility of our approach by incorporation of the recently developed many-body dispersion method [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012)] into the semi-empirical density functional tight-binding method and propose the latter as a viable technique to study hybridorganic-inorganic interfaces.