Fundamentals of Time-Dependent Density Functional Theory

  • Miguel A.L. Marques
  • Neepa T. Maitra
  • Fernando M.S. Nogueira
  • E.K.U. Gross
  • Angel Rubio

Part of the Lecture Notes in Physics book series (LNP, volume 837)

Table of contents

  1. Front Matter
    Pages i-xxxii
  2. Theory and Experiment: Why We Need TDDFT

    1. Front Matter
      Pages 1-1
    2. Franck Lépine
      Pages 3-14
    3. Simo Huotari
      Pages 15-28
    4. Silvana Botti, Matteo Gatti
      Pages 29-50
  3. Basic Theory

    1. Front Matter
      Pages 51-51
    2. Eberhard K. U. Gross, Neepa T. Maitra
      Pages 53-99
    3. Lucas O. Wagner, Zeng-hui Yang, Kieron Burke
      Pages 101-123
    4. Stephan Kümmel
      Pages 125-138
    5. David A. Strubbe, Lauri Lehtovaara, Angel Rubio, Miguel A. L. Marques, Steven G. Louie
      Pages 139-166
  4. Advanced Concepts

    1. Front Matter
      Pages 185-185
    2. Michael Ruggenthaler, Robert van Leeuwen
      Pages 187-210
    3. David G. Tempel, Joel Yuen-Zhou, Alán Aspuru-Guzik
      Pages 211-229
    4. Robert van Leeuwen, Eberhard K. U. Gross
      Pages 249-263
    5. Alberto Castro, Eberhard K. U. Gross
      Pages 265-276
  5. Real-Time Dynamics

    1. Front Matter
      Pages 277-277
    2. Mark E. Casida, Bhaarathi Natarajan, Thierry Deutsch
      Pages 279-299
    3. José L. Alonso, Alberto Castro, Pablo Echenique, Angel Rubio
      Pages 301-315
    4. Dmitrij Rappoport, Jürg Hutter
      Pages 317-336
    5. Stefan Kurth
      Pages 337-350
    6. Carsten A. Ullrich, André D. Bandrauk
      Pages 351-371
  6. Numerical Aspects

    1. Front Matter
      Pages 373-373
    2. Lauri Lehtovaara
      Pages 391-400
    3. Xavier Andrade, Luigi Genovese
      Pages 401-413
  7. TDDFT Versus Other Theoretical Techniques

    1. Front Matter
      Pages 415-415
    2. John F. Dobson
      Pages 417-441
    3. Giovanni Vignale
      Pages 457-469
    4. Ilya V. Tokatly
      Pages 471-484
    5. Klaas J. H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends
      Pages 485-498
  8. Back Matter
    Pages 499-559

About this book


There have been many significant advances in time-dependent density functional theory over recent years, both in enlightening the fundamental theoretical basis of the theory, as well as in computational algorithms and applications. This book, as successor to the highly successful volume Time-Dependent Density Functional Theory (Lect. Notes Phys. 706, 2006) brings together for the first time all recent developments in a systematic and coherent way.

 First, a thorough pedagogical presentation of the fundamental theory is given, clarifying aspects of the original proofs and theorems, as well as presenting fresh developments that extend the theory into new realms—such as alternative proofs of the original Runge-Gross theorem, open quantum systems, and dispersion forces to name but a few. Next, all of the basic concepts are introduced sequentially and building in complexity, eventually reaching the level of open problems of interest. Contemporary applications of the theory are discussed, from real-time coupled-electron-ion dynamics, to excited-state dynamics and molecular transport. Last but not least, the authors introduce and review recent advances in computational implementation, including massively parallel architectures and graphical processing units. Special care has been taken in editing this volume as a multi-author textbook, following a coherent line of thought, and making all the relevant connections between chapters and concepts consistent throughout. As such it will prove to be the text of reference in this field, both for beginners as well as expert researchers and lecturers teaching advanced quantum mechanical methods to model complex physical systems, from molecules to nanostructures, from biocomplexes to surfaces, solids and liquids.

From the reviews of LNP 706:

“This is a well structured text, with a common set of notations and a single comprehensive and up-to-date list of references, rather than just a compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) and experienced users of TD-DFT, as well as developers in the field.” (Anna I. Krylov, Journal of the American Chemical Society, Vol. 129 (21), 2007)

 “This book is a treasure of knowledge and I highly recommend it. Although it is a compilation of chapters written by many different leading researchers involved in development and application of TDDFT, the contributors have taken great care to make sure the book is pedagogically sound and the chapters complement each other [...]. It is highly accessible to any graduate student of chemistry or physics with a solid grounding in many-particle quantum mechanics, wishing to understand both the fundamental theory as well as the exponentially growing number of applications. [...]  In any case, no matter what your background is, it is a must-read and an excellent reference to have on your shelf.”, October 15, 2008, David Tempel (Cambridge, MA)


Exchange functionals and potentials Orbital functionals Runge-Gross theorem Time-dependent density functional theory Time-resolved spectroscopy electron dynamics excitation spectra multicomponent TDDFT theoretical spectroscopy time-dependent many-body quantum mechanics

Editors and affiliations

  • Miguel A.L. Marques
    • 1
  • Neepa T. Maitra
    • 2
  • Fernando M.S. Nogueira
    • 3
  • E.K.U. Gross
    • 4
  • Angel Rubio
    • 5
  1. 1.Condensée et Nanostructures, Unviversité Lyon 1 et Physique de la Matière69622France
  2. 2.Center of the City University of New YorHunter College and the GraduateNew York, NYUSA
  3. 3., Dept. de FísicaUniversidade de CoimbraCoimbraPortugal
  4. 4.MPI für MikrostrukturphysikHalle (Saale)Germany
  5. 5.Centro Joxe Mari Korta, Dept. of Materials ScienceUniv. of the Basque Country UPV/EHUDonostia-San SebastianSpain

Bibliographic information