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Computation of electron energy loss spectra by an iterative method

AuthorsKoval, P. ; Ljungberg, Mathias P.; Foerster, D.; Sánchez-Portal, Daniel
KeywordsIterative TDDFT
Localized functions
Extended systems
Product basis set
Issue Date2015
CitationNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 354: 216-219 (2015)
AbstractA 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<inf>60</inf> crystal to demonstrate the merits of the method for molecular crystals, where it will be most competitive.
Description26th International Conference on Atomic Collisions in Solids
Publisher version (URL)http://dx.doi.org/10.1016/j.nimb.2014.11.080
Identifiersdoi: 10.1016/j.nimb.2014.11.080
issn: 0168-583X
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