A Tutorial on Density Functional Theory

Abstract

The success of density functional theory (DFT) is clearly demonstrated by the overwhelming amount of research articles describing results obtained within DFT that were published in the last decades. There is also a fair number of books reviewing the basics of the theory and its extensions (e.g., the present volume, 1 and 2). These works fall mainly into three classes: those dealing with the theory (proposing extensions, new functionals, etc.), those concerned with the technical aspects of the numerical implementations, and others - the vast majority - presenting results. In our opinion, any scientist working in the field should have a sound knowledge of the three classes. For example, a theorist developing a new functional should be aware of the difficulties in implementing it. Or the applied scientist, performing calculations on specific systems, should know the limitations of the theory and of the numerical implementation she/he is using. The goal of this chapter is to supply the beginner with a brief pedagogical overview of DFT, combining the abovementioned aspects. However, we will not review its foundations - we redirect the reader to the chapter of J. Perdew and S. Kurth that opens this book. Obviously, we will not be able to provide many details, but we hope that the beginner obtains a general impression of the capabilities and limitations of DFT.