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 Weizsacker (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.

Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability / Nguyen, Huy viet; de Gironcoli, Stefano Maria. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 79:11(2009), pp. 115105.1-115105.6. [10.1103/PhysRevB.79.115105]

Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability

de Gironcoli, Stefano Maria
2009-01-01

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 Weizsacker (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.
2009
79
11
1
6
115105
https://arxiv.org/abs/0902.0883
Nguyen, Huy viet; de Gironcoli, Stefano Maria
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16131
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