Van der waals energies in density functional theory Academic Article uri icon

abstract

  • 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. This paper proposes a practical procedure for remedying this difficulty. Our 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, with very accurate results. Comment: 4 pages, 1 postscript figure (included)

publication date

  • January 1, 1998