Computation of electron energy loss spectra by an iterative method
Language
en
Article de revue
This item was published in
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2015-07-01, vol. 354, p. 216–219
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
Product basis set
Localized functions
Extended systems
Iterative TDDFT
ANR Project
Prédiction par calcul numérique intensif du potentiel à circuit ouvert au sein de cellules photovoltaïques organiques. - ANR-12-MONU-0014
Origin
Hal imported