MODERN DENSITY FUNCTIONAL THEORY, A USEFUL TOOL FOR COMPUTATIONAL CHEMISTS

REINALDO PIS DIEZ

Density functional theory : principles, applications and analysis

Nova Science Publishers, Inc.

Lugar: Nueva York; Año: 2013; p. 227 - 257

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