Optical Properties from Density-Functional Theory

Density-functional theory (DFT) is a promising method for the calculation of molecular optical properties, since it is less computationally demanding than other ab initio methods, yet typically yields results of a quality comparable to or better than those from the Hartree-Fock approximation. The calculation of static molecular response properties via DFT has now been studied for several years, whereas work on the corresponding dynamic properties is only just beginning, since none of the previously existing molecular DFT codes were capable of treating them. The present article gives a brief summary of some of our work in this area. This includes an illustration of the quality of results that can be expected from DFT for static molecular response properties (dipole moments, polarizabilities, and first hyperpolarizabilities), as well as illustrative early results (dynamic polarizabilities and excitation spectra) from our code deMon-DynaRho, the first molecular time-dependent density-functional response theory program.