Nonlocal van der Waals density functional: The simpler the better
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VydrovVanVoorhis10b.pdf
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Author(s)
Vydrov, Oleg A.
Van Voorhis, Troy
Date Issued
December 2010
Journal
Journal of Chemical Physics
Publisher
American Institute of Physics
Citation
Vydrov, Oleg A., and Troy Van Voorhis. “Nonlocal Van Der Waals Density Functional: The Simpler the Better.” The Journal of Chemical Physics 133.24 (2010): 244103.
Version
Author's final manuscript
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Creative Commons Attribution-Noncommercial-Share Alike 3.0
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DOI of Published Version
https://doi.org/10.1063/1.3521275
