Van der Waals Density Functional for General Geometries

M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist
Phys. Rev. Lett. 92, 246401 – Published 16 June 2004; Erratum Phys. Rev. Lett. 95, 109902 (2005)

Abstract

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.

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  • Received 30 January 2004

DOI:https://doi.org/10.1103/PhysRevLett.92.246401

©2004 American Physical Society

Erratum

Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)]

M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist
Phys. Rev. Lett. 95, 109902 (2005)

Authors & Affiliations

M. Dion1, H. Rydberg2, E. Schröder2, D. C. Langreth1, and B. I. Lundqvist2

  • 1Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
  • 2Department of Applied Physics, Chalmers University of Technology and Göteborg University, SE-412 96 Göteborg, Sweden

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Issue

Vol. 92, Iss. 24 — 18 June 2004

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