KOVAL, Peter; LJUNGBERG, Mathias Per; FOERSTER, Dietrich; SÁNCHEZ-PORTAL, Daniel

doi:10.1016/j.nimb.2014.11.080

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http://creativecommons.org/licenses/by-nc-nd/

KOVAL, Peter
Centro de Fisica de Materiales [CFM]

LJUNGBERG, Mathias Per

FOERSTER, Dietrich
Laboratoire Ondes et Matière d'Aquitaine [LOMA]

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Article de revue

Ce document a été publié dans

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2015-07-01, vol. 354, p. 216–219

Elsevier

Résumé en anglais

A method is presented to compute the dielectric function for extended systems using linear response time dependent density functional theory. Localized basis functions with finite support are used to expand both eigenstates and response functions. The electron energy loss function is directly obtained by an iterative Krylov subspace method. We apply our method to graphene and silicon and compare it to plane wave based approaches. Finally, we compute electron energy loss spectrum of C 60 crystal to demonstrate the merits of the method for molecular crystals, where it will be most competitive.< Réduire

Mots clés en anglais

Product basis set

Localized functions

Extended systems

Iterative TDDFT

DOI

http://dx.doi.org/10.1016/j.nimb.2014.11.080

Project ANR

Prédiction par calcul numérique intensif du potentiel à circuit ouvert au sein de cellules photovoltaïques organiques. - ANR-12-MONU-0014

Origine

Importé de hal

Unités de recherche

Laboratoire Ondes et Matière d'Aquitaine (LOMA) - UMR 5798