Nonlocal van der Waals density functional: the simpler the better.

By Oleg A. Vydrov, T. Van Voorhis. Journal of Chemical Physics, 2010

1,131 citations recorded by the source corpus.

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/a154a00a5bb241bffc75a1f0aa7aac8944814518

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In Atomic and Molecular Physics, and Optics

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Citations in the corpus

Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018, positive): “However, libxc does provide the parameters for VV10-type [28] dispersion corrections used in several recently published functionals [18–20], and we plan to support Grimmetype empirical dispersion corrections [26,27] in a near future.”
van der Waals forces in density functional theory: a review of the vdW-DF method (2014, methodology): “Closely following this work was the development of the two offspring of vdW-DF called VV09 [64] and VV10 [65].”
Growth of Epitaxial Graphene: Theory and Experiment (2014, methodology): “(ii) van der Waals density functional (vdW-DF) methods [181, 182, 183, 184, 185, 184] in which the correlation energy is represented by a special functional which is non-local in electron density; as it vanishes for a uniform density, it is supplemented by the LDA correlation functional; various exc”