Time-Dependent Density Functional Theory

1. Front Matter

   Pages I-XXXIV

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2. Basics

   1. Basics

      • E.K.U. Gross, K. Burke

      Pages 1-13

3. Formal Theory

   1. Front Matter

      Pages I-XXXIV

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   2. Beyond the Runge-Gross Theorem

      • R. van Leeuwen

      Pages 17-31

   3. Introduction to the Keldysh Formalism

      • R. van Leeuwen, N.E. Dahlen, G. Stefanucci, C.-O. Almbladh, U. von Barth

      Pages 33-59

   4. Initial-State Dependence and Memory

      • N.T. Maitra

      Pages 61-74

   5. Current Density Functional Theory

      • G. Vignale

      Pages 75-91

   6. Multicomponent Density-Functional Theory

      • R. van Leeuwen, E.K.U. Gross

      Pages 93-106

   7. Intermolecular Forces and Generalized Response Functions in Liouville Space

      • S. Mukamel, A.E. Cohen, U. Harbola

      Pages 107-120

4. Approximate Functionals

   1. Front Matter

      Pages I-XXXIV

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   2. Time-Dependent Deformation Approximation

      • I.V. Tokatly

      Pages 123-136

   3. Exact-Exchange Methods and Perturbation Theory along the Adiabatic Connection

      • A. Görling

      Pages 137-159

   4. Approximate Functionals from Many-Body Perturbation Theory

      • A. Marini, R.D. Sole, A. Rubio

      Pages 161-180

   5. Exact Conditions

      • K. Burke

      Pages 181-194

5. Numerical Aspects

   1. Front Matter

      Pages I-XXXIV

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   2. Propagators for the Time-Dependent Kohn-Sham Equations

      • A. Castro, M.A.L. Marques

      Pages 197-210

   3. Solution of the Linear-Response Equations in a Basis Set

      • P.L. de Boeij

      Pages 211-215

   4. Excited-State Dynamics in Finite Systems and Biomolecules

      • J. Hutter

      Pages 217-226

   5. Time Versus Frequency Space Techniques

      • M.A.L. Marques, A. Rubio

      Pages 227-240

6. Applications: Linear Response

   1. Front Matter

      Pages 241-241

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The year 2004 was a remarkable one for the growing ?eld of time-dependent density functional theory (TDDFT). Not only did we celebrate the 40th - niversary of the Hohenberg-Kohn paper, which had laid the foundation for ground-state density functional theory (DFT), but it was also the 20th - niversary of the work by Runge and Gross, establishing a ?rm footing for the time-dependent theory. Because the ?eld has grown to such prominence, and has spread to so many areas of science (from materials to biochemistry), we feel that a volume dedicated to TDDFT is most timely. TDDFT is based on a set of ideas and theorems quite distinct from those governingground-stateDFT,butemployingsimilar techniques.Itisfarmore than just applying ground-state DFT to time-dependent problems, as it - volves its own exact theorems and new and di?erent density functionals. Presently,themostpopularapplicationistheextractionofelectronicexcit- state properties, especially transition frequencies. By applying TDDFT after thegroundstateofamoleculehasbeenfound,wecanexploreandunderstand the complexity of its spectrum, thus providing much more information about the species. TDDFT has a especially strong impact in the photochemistry of biological molecules, where the molecules are too large to be handled by t- ditional quantum chemical methods, and are too complex to be understood with simple empirical frontier orbital theory.

• DFT
• TDDFT
• chemistry
• density fractionals
• materials science
• quantum chemistry

From the reviews:

"Time-Dependent Density Functional Theory represents a concise overview of the field … . 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)

"The reviewed book is a broad reflection of the current state of the TD DFT and summary of its achievements since 1984. It is naturally partitioned into the chapters that outline the formal theoretical approach of the TD DFT … . To summarize, the book ‘Time-Dependent Density Functional Theory’ is a valuable book for those, PhD students in particular, who are interested in the whole spectrum of problems related to density functional theory and its broad applications to many-body quantum theory." (Eugene Kryachko, Zentralblatt MATH, Vol. 1110 (12), 2007)

• Departamento de Física, Universidade de Coimbra, Coimbra, Portugal

  Miguel A.L. Marques, Fernando Nogueira

• Department of Physics, University of Missouri-Columbia, Columbia, U.S.A.

  Carsten A. Ullrich

• Dpto. Fisica de Materiales, Facultad de Quimicas, U. Pais Vasco Centro Mixto CSIC-UPV/EHU, San Sebastian, Spain

  Angel Rubio

• Dept. of Chemistry & Chem. Biology, Rutgers University, Piscataway, U.S.A.

  Kieron Burke

• Institut für Theoretische Physik, Freie Universität Berlin, Berlin, Germany

  Eberhard K. U. Gross

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