Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

The Journal of Chemical Physics
Jianmin Tao, Andrew M Rappe

Abstract

Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C6 alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C8 and C10 between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C8 and 7% for C10. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

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Citations

Dec 3, 2017·The Journal of Chemical Physics·Juha TiihonenTapio T Rantala
Dec 25, 2016·The Journal of Chemical Physics·Yuxiang MoJianmin Tao
Feb 24, 2018·The Journal of Chemical Physics·Jianmin TaoChandra Shahi
Dec 14, 2016·Journal of Chemical Theory and Computation·Tim GouldTomáš Bučko

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