Wannier functions approach to van der Waals interactions in ABINIT

Espejo, C.;Rangel Gordillo, Tonatiuh;Pouillon, Y.;Romero, A.H.;Gonze, Xavier
(2012) Computer Physics Communications — Vol. 183, p. 480-485 (2012)

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Authors
  • Espejo, C.
    Author
  • Rangel Gordillo, Tonatiuh
    Author
  • Pouillon, Y.
    Author
  • Romero, A.H.
    Author
  • Gonze, Xavierorcid-logoUCLouvain
    Author
Abstract
The method to calculate van der Waals interactions based on maximally localized Wannier functions (MLWFs), proposed by Silvestrelli [Phys. Rev. Lett. 100 (2008) 053002], has been implemented within the ab initio DFT program ABINIT. In addition to a brief review of the theoretical background behind this methodology, we present the details of the implementation, which will help users to assess van der Waals corrections in both molecular and periodic systems with a negligible additional computational cost. Some tests on argon dimer, argon FCC solid, benzene dimer and bilayer of graphene are presented. A discussion about the reliability of the method is also included.
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Espejo, C., Rangel Gordillo, T., Pouillon, Y., Romero, A. H., & Gonze, X. (2012). Wannier functions approach to van der Waals interactions in ABINIT. Computer Physics Communications, 183, 480-485. https://doi.org/10.1016/j.cpc.2011.11.003 (Original work published 2012)