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Type: 
Journal
Description: 
We present an extension of the charge-dipole model for the description of periodic systems. This periodic charge-dipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge- and dipole-type Gaussian basis functions. The long-range electrostatic interaction is efficiently described by means of the continuous fast multipole method. As a first application, the PCDEM method is applied to describe the polarizability of silver slabs. We find that for a correct description of the polarizability of the slabs both charges and dipoles are required. However a continuum set of parametrizations, i.e., different values of the width of charge- and dipole-type Gaussians, leads to an equivalent and accurate description of the slabs polarizability but a completely unphysical description of induced charge-density inside the slab. We introduced the integral squared density measure …
Publisher: 
AIP
Publication date: 
7 Oct 2012
Authors: 

IV Bodrenko, M Sierka, E Fabiano, F Della Sala

Biblio References: 
Volume: 137 Issue: 13 Pages: 134702
Origin: 
The Journal of chemical physics