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© 2011

Density Functional Theory

An Advanced Course

Book

Part of the Theoretical and Mathematical Physics book series (TMP)

Table of contents

  1. Front Matter
    Pages i-xv
  2. Eberhard Engel, Reiner M. Dreizler
    Pages 1-9
  3. Eberhard Engel, Reiner M. Dreizler
    Pages 11-56
  4. Eberhard Engel, Reiner M. Dreizler
    Pages 57-108
  5. Eberhard Engel, Reiner M. Dreizler
    Pages 109-217
  6. Eberhard Engel, Reiner M. Dreizler
    Pages 219-226
  7. Eberhard Engel, Reiner M. Dreizler
    Pages 227-306
  8. Eberhard Engel, Reiner M. Dreizler
    Pages 307-349
  9. Eberhard Engel, Reiner M. Dreizler
    Pages 351-399
  10. Eberhard Engel, Reiner M. Dreizler
    Pages 401-402
  11. Eberhard Engel, Reiner M. Dreizler
    Pages E1-E1
  12. Eberhard Engel, Reiner M. Dreizler
    Pages E3-E4
  13. Eberhard Engel, Reiner M. Dreizler
    Pages E5-E7
  14. Back Matter
    Pages 403-531

About this book

Introduction

Density Functional Theory (DFT) has firmly established itself as the workhorse for the atomic-level simulation of condensed matter phases, pure or composite materials and quantum chemical systems. The present book is a rigorous and detailed introduction to the foundations up to and including such advanced topics as orbital-dependent functionals and both time-dependent and relativistic DFT. Given the many ramifications of contemporary DFT, this text concentrates on the self-contained presentation of the basics of the most widely used DFT variants. This implies a thorough discussion of the corresponding existence theorems and effective single particle equations, as well as of key approximations utilized in implementations. The formal results are complemented by selected quantitative results, which primarily aim at illustrating strengths and weaknesses of a particular approach or functional. DFT for superconducting or nuclear and hadronic systems are not addressed in this work. The structure and material contained in this book allow for a tutorial and modular self-study approach: the reader will find that all concepts of many-body theory which are indispensable for the discussion of DFT - such as the single-particle Green’s function or response functions - are introduced step by step, rather than just used. The same applies to some basic notions of solid state theory, as, for instance, the Fermi surface. Also, the language of second quantization is introduced systematically in an Appendix for readers without a formal theoretical physics background.

Keywords

Density Functional Theory Exchange-Correlation Energy Kohn-Sham Equations

Authors and affiliations

  1. 1.Center for Scientific Computing and Institute of Theoretical PhysicsJohann Wolfgang Goethe-Universität Frankfurt/MainFrankfurt am MainGermany
  2. 2.Institute of Theoretical Physics Dept. of PhysicsJohann Wolfgang Goethe-Universität Frankfurt/MainFrankfurt am MainGermany

Bibliographic information

Reviews

From the reviews:

“This book is an introduction to density functional theory (DFT) … . The presentation is … aimed at a general scientific audience (physics, chemistry, etc.). … There are … many interesting choices in the covered topics. … Several appendices help in making the book self-contained.” (Gabriel Stoltz, Mathematical Reviews, Issue 2011 m)

“The book is remarkable for a down-to-earth exposition of DFT that makes it accessible for students specialized in different fields of theoretical physics. … The book may be useful both for beginners as an introduction to DFT and for specialists who would like to expand their view on rigorous foundations of this theory and to keep an eye on the cutting edge of computational methods in condense matter physics.” (Peter Kazinski, Zentralblatt MATH, Vol. 1216, 2011)