A bird's-eye view of density-functional theory

. (2002)cite arxiv:cond-mat/0211443Comment: v5: 69 pages, 3 figures. Major revision and extension of previous versions, reflecting publication of this paper, which was so far only available electronically (and in a very preliminary version as a book chapter), as a review paper in the Brazilian Journal of Physics.


This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao 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.


A bird's-eye view of density-functional theory

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