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

Authors :
Vydrov OA
Van Voorhis T
Source :
The Journal of chemical physics [J Chem Phys] 2010 Dec 28; Vol. 133 (24), pp. 244103.
Publication Year :
2010

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.

Details

Language :
English
ISSN :
1089-7690
Volume :
133
Issue :
24
Database :
MEDLINE
Journal :
The Journal of chemical physics
Publication Type :
Academic Journal
Accession number :
21197972
Full Text :
https://doi.org/10.1063/1.3521275