Excitonic effects in the optical properties of CdSe nanowires

Using a first-principle approach beyond density functional theory we calculate the electronic and optical properties of small diameter CdSe nanowires.Our results demonstrate how some approximations commonly used in bulk systems fail at this nano-scale level and how indispensable it is to include crystal local fields and excitonic effects to predict the unique optical properties of nanowires. From our results, we then construct a simple model that describes the optical gap as a function of the diameter of the wire, that turns out to be in excellent agreement with experiments for intermediate and large diameters.Comment: submitte

Construction of the B88 exchange-energy functional in two dimensions

We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications

The eco-geography of the brown shrimp Crangon crangon in Europe

Kooijman, S.A.L.M. [Promotor]Veer, H. van der [Copromotor

On the violation of a local form of the Lieb-Oxford bound

In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents a rigorous lower limit for the indirect Coulomb interaction energy. Here we employ exact-exchange calculations for the G2 test set to show that the local form of the bound is violated in an extensive range of both the dimensionless gradient and the average electron density. Hence, the results demonstrate the severity in the usage of the local form of the bound in functional development. On the other hand, our results suggest alternative ways to construct accurate density functionals for the exchange energy.Comment: (Submitted on 27 April 2012

Mapping the sensitivity of split ring resonators using a localized analyte

Split ring resonator (SRR) based metamaterials have frequently been demonstrated for use as optical sensors of organic materials. This is made possible by matching the wavelength of the SRR plasmonic resonance with a molecular resonance of a specific analyte, which is usually placed on top of the metal structure. However, systematic studies of SRRs that identify the regions that exhibit a high electric field strength are commonly performed using simulations. In this paper we demonstrate that areas of high electric field strength, termed “hot-spots,” can be found by localizing a small quantity of organic analyte at various positions on or near the structure. Furthermore, the sensitivity of the SRR to the localized analyte can be quantified to determine, experimentally, suitable regions for optical sensing