Abstract-Brillouin zone grid refinement for highly resolved ab initio THz optical properties of graphene

Robert Warmbier, Alexander Quandt,

https://www.sciencedirect.com/science/article/pii/S0010465518300638

Optical spectra of materials can in principle be calculated within numerical frameworks based on Density Functional Theory. The huge numerical effort involved in these methods severely constraints the accuracy achievable in practise. In the case of the THz spectrum of graphene the primary limitation lays in the density of the reciprocal space sampling. In this letter we have developed a non-uniform sampling using grid refinement to achieve a high local sampling density with only moderate numerical effort. The resulting THz electron energy loss spectrum shows a plasmon signal below 50meV$\mathrm{}$with a $\sqrt{}$ dispersion relation.