Computation of electron energy loss spectra by an iterative method

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 obtain...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2015-07, Vol.354, p.216-219
Main Authors: Koval, Peter, Ljungberg, Mathias Per, Foerster, Dietrich, Sánchez-Portal, Daniel
Format: Article
Language:English
Subjects:
Buckminsterfullerene
Crystals
Extended systems
Fullerenes
Graphene
Iterative methods
Iterative TDDFT
Localized functions
Mathematical analysis
Mathematical models
Mathematical Physics
Physics
Product basis set
Spectra
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Summary: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 C60 crystal to demonstrate the merits of the method for molecular crystals, where it will be most competitive.
ISSN:0168-583X
1872-9584
1872-9584
0168-583X
DOI:10.1016/j.nimb.2014.11.080