The field of electronic structure is at a momentous stage, with rapid advances in basic theory, new algorithms, and computational methods. It is now feasible to determine many properties of materials directly from the fundamental equations for the electrons and to provide new insights into vital problems in physics, chemistry, and materials science. Increasingly, electronic structure calculations are becoming tools used by both experimentalists and theorists to understand characteristic properties of matter and to make specific predictions for real materials and experimentally observable phenomena. There is a need for coherent, instructive material that provides an introduction to the field and a resource describing the conceptual structure, the capabilities of the methods, limitations of current approaches, and challenges for the future.

The purpose of this and a second volume in progress is to provide a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and actual applications. The aim is to serve graduate students and scientists involved in research, to provide a text for courses on electronic structure, and to serve as supplementary material for courses on condensed matter physics and materials science. Many references are provided to original papers, pertinent reviews, and books that are widely available. Problems are included in each chapter to bring out salient points and to challenge the reader.

The printed material is complemented by expanded information available on-line at a site maintained by the Electronic Structure Group at the University of Illinois (see Ch. 24).