ABSTRACT
This chapter provides a brief overview of some of the main modeling challenges faced in the field of nanoscale research and describes some basic nanoscale structures that have great potential for future device applications. It outlines some key aspects of computational methods in nanotechnology. The chapter explains some key challenges and opportunities encountered in computational modeling of nanosystems. Studies of nanoscale structures offer great promise but require new theoretical approaches and computationally intensive studies. molecular dynamic simulation methods can handle systems with tens of thousands of atoms; however, to fully exploit their power, algorithms need to be made scalable and fully parallelized. Carbon nanotubes are molecular-scale tubes of graphitic carbon with outstanding properties and unique characteristics. Semiconductor quantum dots are fabricated nanostructures in which charge carriers, such as electrons, are confined in a small spatial region usually in 2D.
