A bird's-eye view of density-functional theory (online)

Klaus Capelle

Departamento de Física e Informática, Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos, 13560-970 SP, Brazil

ABSTRACT

This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of São Paulo at São Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly review of DFT, but rather an informal guide to its conceptual basis and some recent developments and advances. The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate density functionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are also discussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that are relevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations. The paper is intended to be read before (or in parallel with) one of the many excellent more technical reviews available in the literature.

Keywords: Density-functional theory; Electronic-structure theory; Electron correlation; Many-body theory; Local-density approximation

To read the article click on the link below:

http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000700035


To download the article click on the following link:

https://arxiv.org/pdf/cond-mat/0211443.pdf