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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28 December 2010
Research Article|
December 22 2010
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov;
Oleg A. Vydrov
a)
Department of Chemistry,
Massachusetts Institute of Technology
, Cambridge, Massachusetts 02139, USA
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Troy Van Voorhis
Troy Van Voorhis
Department of Chemistry,
Massachusetts Institute of Technology
, Cambridge, Massachusetts 02139, USA
Search for other works by this author on:
Oleg A. Vydrov
a)
Troy Van Voorhis
Department of Chemistry,
Massachusetts Institute of Technology
, Cambridge, Massachusetts 02139, USA
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected].
J. Chem. Phys. 133, 244103 (2010)
Article history
Received:
September 07 2010
Accepted:
November 06 2010
Citation
Oleg A. Vydrov, Troy Van Voorhis; Nonlocal van der Waals density functional: The simpler the better. J. Chem. Phys. 28 December 2010; 133 (24): 244103. https://doi.org/10.1063/1.3521275
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