Physical Review Letters -- May 11, 1998 -- Volume 80, Issue 19, pp. 4153-4156

van der Waals Energies in Density Functional Theory

Walter Kohn,1 Yigal Meir,2,3 and Dmitrii E. Makarov4
1Department of Physics, University of California at Santa Barbara, Santa Barbara, California 93106
2Physics Department, Ben Gurion University, Beer Sheva 84105, Israel
3Institute of Theoretical Physics, University of California at Santa Barbara, Santa Barbara, California 93106
4Department of Chemistry, University of California at Santa Barbara, Santa Barbara, California 93106

(Received 31 July 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. This paper proposes a practical procedure for remedying this difficulty. Our method allows seamless calculations between small and large intersystem distances. The asymptotic H-He and He-He interactions are calculated as a first illustration, with very accurate results.

PACS: 34.30.+h, 31.15.Ew, 71.15.Mb

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