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

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

doi:10.1063/1.4947214

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

Journal Article · Tue Apr 19 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4947214· OSTI ID:1470763

^[1]; Michelitsch, Georg S. ^[2]; Tully, John C. ^[3]; Reuter, Karsten ^[2]; ^[3]

Yale Univ., New Haven, CT (United States). Dept. of Chemistry; Technical Univ. of Munich, Garching (Germany). Dept. of Chemistry; Yale University
Technical Univ. of Munich, Garching (Germany). Dept. of Chemistry
Yale Univ., New Haven, CT (United States). Dept. of Chemistry

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 electrondensity partitioning schemes and expands their applicability to semi-empirical methods and tightbinding Hamiltonians. We then show that the accuracy of our method is en par with established electrondensity 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 hybrid organic-inorganic interfaces.

View Accepted Manuscript (DOE)

Research Organization:: Yale Univ., New Haven, CT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-05ER15677

OSTI ID:: 1470763

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

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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