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

doi:10.1016/j.nimb.2014.11.080

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Licencia de uso del documento

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

KOVAL, Peter
Centro de Fisica de Materiales [CFM]
Donostia International Physics Center - DIPC (SPAIN)

LJUNGBERG, Mathias Per
Donostia International Physics Center - DIPC (SPAIN)

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

Idioma

Article de revue

Este ítem está publicado en

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

Elsevier

Resumen en inglés

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.< Leer menos

Palabras clave en inglés

Product basis set

Localized functions

Extended systems

Iterative TDDFT

DOI

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

Proyecto ANR

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

Orígen

Importado de Hal

Centros de investigación

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