The relation between semiclassical and density-functional approximations is clarified. Semiclassical approximations both explain and improve upon density-gradient expansions for finite systems. We der...
Successful kayak paddling requires a powerful and skilful paddler with an appropriately designed kayak and blade to effectively maximize power to provide forward propulsion and minimize negative drag ...
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts (J. Phys. Chem. A 2007, 111, 22...
Abstract The advent of multi-media has made the need for efficient image database systems to be realised. In this thesis a method is proposed that will allow for an iconic search through such an image...
Modern density functional theory (DFT) calculations employ the Kohn-Sham system of noninteracting electrons as a reference, with all complications buried in the exchange-correlation energy (E(XC)). Th...
Abstract The advent of multi-media has made the need for efficient image database systems to be realised. In this thesis a method is proposed that will allow for an iconic search through such an image...
Abstract The advent of multi-media has made the need for efficient image database systems to be realised. In this thesis a method is proposed that will allow for an iconic search through such an image...