Ebook: A Primer in Density Functional Theory

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

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Springer - Verlag has lately been publishing books related to materials simulation. One of their recent products is this short book on density functional theory, today's workhorse of atomic-scale solid-state simulations. For someone who wants to know DFT, its origins, principles, and future, this is probably the best, and most condensed work currently out. There is minimal discussion of other techniques, and one chapter (the last) on implementing a DFT code. Everything is else is pure theory, but kept at an understandable level. The major publications in the field are cited and their importance to DFT's development are explained. The math is extensive, and the prospective reader should have taken at least one quantum course before reading this book. Separate chapters are devoted to the three areas of DFT that are presently rarely seen in commercial codes: relativistic DFT, time-dependent DFT, and orbital-dependent functionals. This serves to show the reader probable advances in the field. Unlike Martin's work on Electronic Structure, or Finnis' work on Interatomic Forces, this book concerns itself with DFT and its implementation, and not the use of DFT to obtain any properties. I would suggest buying this book as a complement to the two previously mentioned.