4.7 Article

Wannier functions approach to van der Waals interactions in ABINIT

Journal

COMPUTER PHYSICS COMMUNICATIONS
Volume 183, Issue 3, Pages 480-485

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2011.11.003

Keywords

Density functional theory; Van der Waals; Wannier functions

Funding

  1. CONACYT, Mexico [152153]
  2. Spanish MEC [FIS2007-65702-C02-01]
  3. Grupos Consolidados UPV/EHU del Gobierno Vasco [IT-319-07]
  4. MICINN [PTA2008-0982-I]
  5. ETORTEK-inanoGUNE
  6. e-I3 ETSF [211956]
  7. Communaute francaise de Belgique through the NAN-HYMO [ARC 07/12-003]
  8. FRS-FNRS Belgium (FRFC) [2.4.589.09.F, 2.4645.08]
  9. Walloon region Belgium (RW) [816849, WALL-ETSF]
  10. Interuniversity Attraction Poles Program - Belgian State - Belgian Science Policy [P6/42]
  11. Universidad Jorge Tadeo Lozano, Colombia

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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. (C) 2011 Elsevier B.V. All rights reserved.

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