A density-functional model of the dispersion interaction
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Abstract
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 C6 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.
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The record
- Venue
- The Journal of Chemical Physics
- Topic
- Advanced Chemical Physics Studies
- Field
- Physics and Astronomy
- Canadian institutions
- Queen's University
- Funders
- —
- Keywords
- Intermolecular forceOrbital-free density functional theoryDensity functional theoryDipoleDispersion (optics)Atomic orbitalSpace (punctuation)ChemistryLondon dispersion forceKinetic energyStatistical physicsPhysicsMolecular physicsComputational chemistryQuantum mechanicsHybrid functionalvan der Waals forceMoleculeElectron
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