Electronic Structure - Basic Theory and Practical Methods

The study of the electronic structure of materials is at a momentous stage, with new algorithms and computational methods and rapid advances in basic theory. Many properties of materials can now be determined directly from the fundamental equations for the electrons, providing new insights into critical problems in physics, chemistry, and materials science. This book provides a unified exposition of the basic theory and methods of electronic structure, together with instructive examples of practical computational methods and real-world applications. Appropriate for both graduate students and practising scientists, this book describes the approach most widely used today, density functional theory, with emphasis upon understanding the ideas, practical methods and limitations. Many references are provided to original papers, pertinent reviews, and widely available books. Included in each chapter is a short list of the most relevant references and a set of exercises that reveal salient points and challenge the reader.

• An associated web site features additional resources for students • Presents a unified exposition of the basic theory and methods of electronic structure, showing similarities and differences, advantages and disadvantages • Contains extensive exercises to challenge the reader and aid in self-study