Ab initio calculations for transition metal clusters

The study of the electronic and structural properties of the transition metal clusters is a very active field in computational science. Transition metal clusters possess unusual physical and chemical properties, especially the magnetic properties, which are remarkably different from the bulk phases.; This thesis presents first principles calculations for the ground state geometries and photoelectron spectra of the 3d transition metal clusters, which includes clusters of titanium, vanadium, iron and copper. Our work employs a density-functional pseudopotential approach for solving the Kohn-Sham equations in real space. The exchange and correlation part is treated within the local spin density approximation. The real space approach assumes no explicit basis. Wave functions are evaluated on a uniform grid; only one parameter, the grid spacing, is used to control the convergence of the electronic properties. Charged states are easily handled in real space, in contrast to method based on supercells where electrostatic divergences require special handling.; For the clusters studied, we find the lowest energy structure for each cluster size, which agrees with other theoretical calculations. The calculated photoelectron spectra, which includes final state effects, reproduce the main features of those obtained by experiments.; Our work constitutes the first application of the real-space pseudopotential technique to the study of the electronic and structural properties of transition metal clusters. Our results demonstrate a number of advantages of this technique for these systems.