Semiempirical van der Waals correction to the density functional description of solids and molecular structures

Phys. Rev. B 73, 205101 – Published 2 May 2006
F. Ortmann, F. Bechstedt, and W. G. Schmidt

Abstract

The influence of a simple semiempirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied. The correction is based on the asymptotic London form of dispersive forces and a damping function for each pair of atoms. It thus depends solely on the properties of the two atoms irrespective of their environment and is numerically very efficient. The correction is tested in comparison with results obtained using the generalized gradient approximation or the local density approximation for exchange and correlation. The results are also compared with reference values from experiment or quantum chemistry methods. In order to probe the universality and transferability of the semiempirical vdW correction, a range of solids and molecular systems with covalent, heteropolar, and vdW bonds are studied.

DOI: http://dx.doi.org/10.1103/PhysRevB.73.205101

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  • Received 8 February 2006
  • Published 2 May 2006

© 2006 The American Physical Society

Authors & Affiliations

F. Ortmann and F. Bechstedt

  • Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743 Jena, Germany

W. G. Schmidt

  • Theoretische Physik, Universität Paderborn, Warburger Straße 100, 33098 Paderborn, Germany

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