van der Waals Energies in Density Functional Theory

Walter Kohn; Yigal Meir; Dmitrii E. Makarov

doi:10.1103/PhysRevLett.80.4153

van der Waals Energies in Density Functional Theory

Walter Kohn, Yigal Meir, and Dmitrii E. Makarov

Phys. Rev. Lett. 80, 4153 – Published 11 May 1998

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 intersystem distances. The asymptotic H-He and He–He interactions are calculated as a first illustration, with very accurate results.

Received 31 July 1997

DOI:https://doi.org/10.1103/PhysRevLett.80.4153

Authors & Affiliations

Walter Kohn¹, 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