ABSTRACT
As nanoscale devices and structures such as nanowires and nanotubes are being designed and developed, it is important to analyze such devices and structures using nanomechanics. There are multiple techniques for analyses of nanoscale structures. Ab initio simulation methods and classical molecular dynamics are examples of those techniques. The ab initio or first-principles method is a numerical scheme to solve rigorous quantum many-body Schrödinger equations and can deal with a very small number of atoms. On the other hand, classical molecular dynamics are based on Hamilton’s classical equation of motion and can model a relatively large number of atoms. Tight-binding molecular dynamics fall between the ab initio technique and classical molecular dynamics. The tight-binding technique is based on simplification of the full quantum many-body problem so that its accuracy and the number of atoms to be analyzed practically lie between those of the ab initio and classical molecular dynamics techniques. Those simulation techniques are useful for design and development of nanostructures.
