Van der Waals Energies in Density Functional Theory.
Walter Kohn (Department of Physics, University of California, Santa Barbara)

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Séminaire exceptionnel

Mardi 14 octobre 1997

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies between separated systems. A practical procedure for remedying this difficulty will be presented.

The method allows seamless calculations between small and large inter-system distances. The asymptotic H-He and He-He interactions are calculated as a first illustration.

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