Computational engineering of metallic nanostructures and nanomachines

Small structures with dimensions in the nanometer regime play an important role within a lot of modern technological branches like, for example, genetics, chip fabrication, material science, medicine, or chemistry. While highly sophisticated characterization methods would be necessary to study such nanostructures, computational methods and models have made their entrance into the field of nanotechnology. The present work gives an overview of the problems connected with quantum mechanics, many-particle systems, and nanophysical models. Further, the application of molecular dynamics (MD)--a typical computational method suitable for modelling at the nanolevel--is introduced and outlined. The setup and use of specific MD models, advanced computation techniques, and efficient algorithms are discussed, while the focus is laid on the subjects nanodesign and nanoengineering which are demonstrated for the example of metallic nanostructures. Finally, the introduced techniques and methods are applied to stability studies of theoretical nanomachines.