Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field

Generalized polarizabilities and the molecular charge distribution can describe the response of a molecule in an arbitrary static electric field up to second order. Depending on the expansion functions used to describe the perturbing potential, the generalized polarizability matrix can have rather large dimension (~1000). This matrix is the discretized version of the density response function or electronic susceptibility. Diagonalizing and truncating it can lead to significant (over an order of magnitude) speed-up in simulations. We have analyzed the convergence behavior of the generalized polarizability using a plane wave basis for the potential. The eigenfunctions of the generalized polarizability matrix are the natural polarization potentials. They are potentially useful to construct efficient polarizability models for molecules.

Polarizability Matrix Extraction of a Bianisotropic Metamaterial from the Scattering Parameters of Normally Incident Plane Waves

In this paper, a polarizability matrix retrieval method for bianisotropic metamaterials is presented. Assuming that scatterers can be modeled by electric and magnetic pointdipoles located at their centers, the induced dipole moments are analytically related to the normally incident fields, while the scattered fields are also analytically obtained for two individual cases of normal wave incidence. The latter can be combined with the incident fields, to express the desired polarizabilities, with regard to the measured or simulated scattering parameters. In this way, the polarizability matrix can be extracted by solving the resulting non-linear system of equations. The proposed technique is applied to two different split-ring resonator structures and reveals very good agreement with previously reported techniques.