Titre :

Benchmarking the performance of plane-wave vs. localized orbital basis set methods in DFT modeling of metal surface: a case study for Fe-(110)

Auteur(s) :

Adhikari, Kapil [Auteur]
Tribhuvan University
Chakrabarty, Aurab [Auteur]
S. N. Bose National Centre for Basic Sciences
Bouhali, Othmane [Auteur]
Texas A&M University at Qatar
Mousseau, Normand [Auteur]
Regroupement Québécois sur les Matériaux de Pointe [RQMP]
Département de Physique [Montréal]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
El-Mellouhi, Fedwa [Auteur]
Qatar Environment and Energy Research Institute [QEERI]

Titre de la revue :

Journal of Computational Science

Numéro :

29

Pagination :

163-167

Date de publication :

2018-11

Discipline(s) HAL :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

Résumé en anglais : [en]

Reproducing electronic structure of extended metallic systems is computationally demanding with the cost efficiency of this approach heavily dependent on both the density functional and the basis function used to approximate ...
Lire la suite >Reproducing electronic structure of extended metallic systems is computationally demanding with the cost efficiency of this approach heavily dependent on both the density functional and the basis function used to approximate the electronic orbitals. It is well known that the generalized gradient approximation functional (GGA) is the most suitable and reliable approach for the description of metallic systems. As for the basis functions, two approaches dominate: the linear combination of localized basis functions (LB) such as Gaussian functions and the linear combination of plane waves (PW). Both have their own advantages and disadvantages, that may impact the efficiency and accuracy of the simulations. In this work, we use the VASP and the CRYSTAL14 suites of codes that employ plane waves and localized Gaussian basis sets, respectively, to establish a benchmark on their computational efficiency for the modeling of metal surfaces. The PW basis technique requires that the entire simulation box including the vacuum space be filled with plane waves which reduces the computational efficiency and limits the vacuum space. For its part, the LB method is based on atomic localized orbitals and does not require vacuum to model surfaces. Therefore, for calculations that require relatively large vacuum thickness such as modeling of adsorption, the LB method might be superior in terms of computational expense while providing the comparable accuracy.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2019-05-17T09:25:10Z
2021-06-17T15:14:33Z
2023-11-15T10:18:02Z