Motif-based polarization model: Calculations of the dielectric function and polarization in large nanostructures

We present a microscopic polarization model based on localized polarization motifs. We show that this Clausius-Mossotti-like polarization model works well for polarizations and dielectric functions of bulk solids and nanostructures when compared with direct ab initio calculations. This method enables us to self-consistently calculate the electronic structures of thousand-atom nanosystems when net charges and/or long-range electric fields are present. © 2007 The American Physical Society.