Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2065267
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We have recently introduced [J. Chem. Phys. 122, 154104 (2005)] a simple parameter- free model of the dispersion interaction based on the instantaneous in space, dipole moment of the exchange hole. The model generates remarkably accurate interatomic and intermolecular C-6 dispersion coefficients, and geometries and binding energies of intermolecular complexes. The model involves, in its original form, occupied Hartree- Fock or Kohn- Sham orbitals. Here we present a density- functional reformulation depending only on total density, the gradient and Laplacian of the density, and the kinetic- energy density. This density- functional model performs as well as the explicitly orbital- dependent model, yet offers obvious computational advantages. (c) 2005 American Institute of Physics.
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