Nonlocal van der Waals density functional: The simpler the better
Top Cited Papers
Open Access
- 22 December 2010
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 133 (24), 244103
- https://doi.org/10.1063/1.3521275
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.Keywords
Other Versions
This publication has 47 references indexed in Scilit:
- Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional TheoriesChemical Reviews, 2010
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuThe Journal of Chemical Physics, 2010
- Investigation of Exchange Energy Density Functional Accuracy for Interacting MoleculesJournal of Chemical Theory and Computation, 2009
- Long-Range-Corrected Hybrids Based on a New Model Exchange HoleJournal of Chemical Theory and Computation, 2009
- Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis setThe Journal of Chemical Physics, 2008
- Polarization Consistent Basis Sets. 4: The Elements He, Li, Be, B, Ne, Na, Mg, Al, and ArThe Journal of Physical Chemistry A, 2007
- The performance of a family of density functional methodsThe Journal of Chemical Physics, 1993
- Ground-state correlation energies for two- to ten-electron atomic ionsPhysical Review A, 1991
- A new expansion for dispersion forces and its applicationJournal of Physics B: Atomic and Molecular Physics, 1976
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965