Wannier functions approach to van der Waals interactions in ABINIT

C. Espejo, T. Rangel, Y. Pouillon, A. H. Romero, X. Gonze

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)480-485
Number of pages6
JournalComputer Physics Communications
Volume183
Issue number3
DOIs
Publication statusPublished - Mar 2012
Externally publishedYes

Keywords

  • Density functional theory
  • Van der Waals
  • Wannier functions

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