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

Tao, Jianmin; Rappe, Andrew M.

doi:10.1063/1.4940397

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

Journal Article · Wed Jan 20 04:00:00 UTC 2016 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4940397 · OSTI ID:1434893

Tao, Jianmin ^[1]; Rappe, Andrew M. ^[2]

Temple Univ., Philadelphia, PA (United States); OSTI
Univ. of Pennsylvania, Philadelphia, PA (United States)

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. As a result, 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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Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

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

Grant/Contract Number:: FG02-07ER15920

OSTI ID:: 1434893

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 144; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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