Pseudopotentials for electronic structure calculations of small CdSe colloidal quantum dots

A method of generating and testing pseudopotentials will be presented. This required the development of PPTester, a custom software program to analyze and quantify various parameters. These methods were first used to study bulk Si and verify the installation and performance of SIESTA. Plots, which agreed with published results, for band gap and charge density were generated.Next, pseudopotentials for Cd and Se were constructed and tested. Two separate Cd potentials were evaluated. Electronic structure calculations for two, four and six atom small cadmium selenide (CdSe) colloidal quantum dots were performed. The changes in geometry of initial versus relaxed atomic positions of these systems were evaluated. Output values of the electronic structure calculation, for example Fermi energy, were analyzed.Department of Physics and AstronomyThesis (M.S.