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DOI: 10.1063/1.3521275
¤ OpenAccess: Green
This work has “Green” OA status. This means it may cost money to access on the publisher landing page, but there is a free copy in an OA repository.

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov,Troy Van Voorhis

van der Waals force
Maxima and minima
Density functional theory
2010
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.
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    Nonlocal van der Waals density functional: The simpler the better” is a paper by Oleg A. Vydrov Troy Van Voorhis published in 2010. It has an Open Access status of “green”. You can read and download a PDF Full Text of this paper here.