Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials

Abstract

We introduce a system-independent method to derive effective atomic C${}_6$ 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${}_6$ 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 (MBD) method [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012)] into the semi-empirical Density Functional Tight-Binding (DFTB) method and propose the latter as a viable technique to study hybrid organic-inorganic interfaces.

5 pages, 2 figures, accepted for publication in J. Chem. Phys as a communication

References in corpus (5)

• van der Waals forces in density functional theory: The vdW-DF method
• Density-functional tight-binding for beginners
• Van der Waals interactions in DFT made easy by Wannier functions
• Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
• Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

Cited by in corpus (6)

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• Quantum Mechanics of Proteins in Explicit Water: The Role of Plasmon-Like Solute-Solvent Interactions
• Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
• libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
• Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates