Molecular Polarizabilities from Density Functional Theory : From Small Molecules to Light Harvesting Complexes

Tunna Baruah, UTEP

Abstract

We review some recent applications of density-functional theory to molecules and systems of molecules where the role of polarizabilities are particularly relevant. With respect to the implementation of density-functional theory, details related to numerics and basis sets are described. We then describe how self-consistent finite-field calculations may be used to separately extract the electronic polarizability tensor and infrared intensities. We review the relationship between second-harmonic vibrational polarizabilities and molecular infrared intensities. An efficient method for describing the polarization effects in system of molecules is included and a recent application of this method to a biomimetic light-harvesting complex is discussed.