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Computer Physics Communications
Article . 2012 . Peer-reviewed
License: Elsevier TDM
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Article . 2021 . Peer-reviewed
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Wannier functions approach to van der Waals interactions in ABINIT

Authors: Camilo Espejo; Tonatiuh Rangel; Yann Pouillon; Aldo H. Romero; Xavier Gonze;

Wannier functions approach to van der Waals interactions in ABINIT

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. We acknowledge the support of CONACYT, Mexico, under program FNRS-CONACYT Binational collaboration. Y.P. acknowledges funding by the Spanish MEC (FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (IT-319-07), as well as a contract funded by MICINN (PTA2008-0982-I) and ETORTEK-inanoGUNE (2008–2010). X.G. and Y.P. acknowledge support from e-I3 ETSF project (Contract Number 211956). T.R. and X.G. acknowledge financial support from the Communauté française de Belgique through the NANHYMO project (ARC 07/12-003). X.G. acknowledges financial support from the FRS-FNRS Belgium (FRFC Grant numbers 2.4.589.09.F and 2.4645.08), the Walloon region Belgium (RW project number 816849, WALL-ETSF), the Interuniversity Attraction Poles Program (P6/42) – Belgian State – Belgian Science Policy. A.H.R. also acknowledges the support of Conacyt-Mexico under project 152153. C.E. acknowledges support from Universidad Jorge Tadeo Lozano, Colombia. Peer reviewed

Countries
Spain, Colombia
Keywords

Wannier functions, Density functional theory, Van der Waals, Termoquímica, Fisicoquímica -- Investigaciones

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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