Modern Density Functional Theory a Useful Tool for the Computational Study of Nanotechnology

Since the 1980s, the Density Functional Theory has evolved to become nowadays the most used tool for the calculation of electron structure of molecules, clusters and solids at a first-principles level of theory. In this chapter, the formal evolution of the theory from ancient local models to the modern hybrid meta generalized gradient approximations and double hybrid generalized gradient approximations is discussed. Moreover, the success and limitations of current Density Functional Theory in the prediction of a variety of properties, such as geometries, energies and thermodynamic functions, as well as in the interpretation of spectroscopic data are commented from a critical point of view.