Correlation Engine 2.0
Clear Search sequence regions


Sizes of these terms reflect their relevance to your search.

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 which allows one to obtain a unique parametrization which accurately describes both the polarizability and the induced density profile inside the slab. Finally the limits of the electrostatic approximations are also pointed out.

Citation

I V Bodrenko, M Sierka, E Fabiano, F Della Sala. A periodic charge-dipole electrostatic model: parametrization for silver slabs. The Journal of chemical physics. 2012 Oct 7;137(13):134702

Expand section icon Mesh Tags

Expand section icon Substances


PMID: 23039605

View Full Text