van der Waals Interactions in Density-Functional Theory

Y. Andersson; D. C. Langreth; B. I. Lundqvist

doi:10.1103/PhysRevLett.76.102

van der Waals Interactions in Density-Functional Theory

Y. Andersson, D. C. Langreth, and B. I. Lundqvist

Phys. Rev. Lett. 76, 102 – Published 1 January 1996

Abstract

We present a framework for long-range density-functional theory which is valid for interactions between isolated fragments of matter at large separation. The van der Waals coefficients for interactions between a large number of pairs of atoms are calculated and compared to available first-principles calculations. The success in this test case shows a way of extending density-functional theory calculations with local or semilocal approximations to include van der Waals forces.

Received 30 August 1995

DOI:https://doi.org/10.1103/PhysRevLett.76.102

Authors & Affiliations

Y. Andersson¹, D. C. Langreth^1,2, and B. I. Lundqvist¹

¹Department of Applied Physics, Chalmers University of Technology and Göteborg University, S-412 96 Göteborg, Sweden
²Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855