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

Stöhr, Martin; Michelitsch, Georg S.; Reuter, Karsten; Tully, John C.

doi:10.1063/1.4947214

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

Journal Article · Thu Apr 21 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4947214· OSTI ID:22660828

Stöhr, Martin ^[1]; Michelitsch, Georg S.; Reuter, Karsten ^[2]; Tully, John C.

Department of Chemistry, Yale University, New Haven, Connecticut 06520 (United States)
Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching (Germany)

We introduce a system-independent method to derive effective atomic C{sub 6} 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 C{sub 6} 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 hybrid organic-inorganic interfaces.

OSTI ID:: 22660828

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 144; ISSN JCPSA6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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