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A comparison between Monte Carlo method and the numerical solution of the Ambartsumian-Chandrasekhar equations to unravel the dielectric response of metals

Martina Azzolini, Olga Yu Ridzel, Pavel S. Kaplya, Viktor Afanas’ev, Nicola M. Pugno, Simone Taioli, Maurizio Dapor
In this work we describe two different models for interpreting and predicting Reflection Electron Energy Loss (REEL) spectra and we present results of a study on metallic systems comparing their respective computational cost and accuracy. These approaches are the Monte Carlo (MC) method and the Numerical Solution (NS) of the Ambartsumian-Chandrasekhr equations. The former is based on a statistical algorithm to sample the electron trajectories within the target material for describing the electron transport. The latter relies on the numerical solution of the Ambartsumian-Chandrasekhar equations using the invariant embedding method. Both methods receive the same input parameters to deal with the elastic and inelastic electron scattering. To test their capability of describing REEL experimental spectra, we use copper, silver, and gold as case studies. Our simulations include both bulk and surface plasmon contributions to the energy loss spectrum by using the effective electron energy loss functions and the relevant extensions to finite momenta. The agreement between MC and NS theoretical spectra with experimental data is remarkably good. Nevertheless, while we find that these approaches are comparable in accuracy, the computational cost of NS is several orders of magnitude lower than the widely used MC. Inputs, routines and data are enclosed with this manuscript via the Mendeley database.
Date of publication: 
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Computational Materials Science 173 (2020) 109420