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arXiv · 0902.0883

Van der Waals Coefficients of Atoms and Molecules from a Simple Approximation for the Polarizability

Huy-Viet Nguyen·Stefano de Gironcoli
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Abstract

A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar polarizabilities of atoms and molecules are calculated starting from the Thomas-Fermi-von Weizsäcker (TFvW) approximation for the independent-electron kinetic energy functional. The van der Waals coefficients for a number of closed-shell ions and a few molecules are hence calculated and compared with available values obtained by fully first-principles calculations. The success in these test cases shows the potential of the proposed TFvW approximate response function in capturing the essence of long range correlations and may give useful information for constructing a functional which naturally includes van der Waals interactions.

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Huy-Viet Nguyen, Stefano de Gironcoli. 2009-02-05. Van der Waals Coefficients of Atoms and Molecules from a Simple Approximation for the Polarizability. https://doi.org/10.1103/physrevb.79.115105

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