Understanding dielectric and optical responses of metal-oxides and silicates is increasingly important in multifunctional materials for electronic and optical applications, especially as these materials miniaturize and reach the quantum scale.

Previously we modeled the polarization of molecular-scale silver inclusions in a magnesium oxide matrix on permittivity (dielectric constant κ), using the Modern Theory of Polarization and Car-Parinello Molecular Dynamics (CPMD) in the QuantumEspressso code.  The introduction of metal cluster dopants and molecular-scale inclusions (