Nonlocal van der Waals density functional: The simpler the better
10.1063/1.3521275
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

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.

Bibliography

Vydrov, O. A., & Van Voorhis, T. (2010). Nonlocal van der Waals density functional: The simpler the better. The Journal of Chemical Physics, 133(24).

Authors 2
  1. Oleg A. Vydrov (first)
  2. Troy Van Voorhis (additional)
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Dates
Type When
Created 14 years, 7 months ago (Dec. 22, 2010, 7:28 p.m.)
Deposited 2 years ago (Aug. 4, 2023, 2:01 a.m.)
Indexed 17 hours, 28 minutes ago (Aug. 22, 2025, 12:50 a.m.)
Issued 14 years, 8 months ago (Dec. 22, 2010)
Published 14 years, 8 months ago (Dec. 22, 2010)
Published Online 14 years, 8 months ago (Dec. 22, 2010)
Published Print 14 years, 7 months ago (Dec. 28, 2010)
Funders 0

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@article{Vydrov_2010, title={Nonlocal van der Waals density functional: The simpler the better}, volume={133}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3521275}, DOI={10.1063/1.3521275}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Vydrov, Oleg A. and Van Voorhis, Troy}, year={2010}, month=dec }