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Time-Dependent Density Functional Theory

  • Book
  • © 2006

Overview

Editors:
  1. Miguel A.L. Marques

    1. Departamento de Física, Universidade de Coimbra, Coimbra, Portugal

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  2. Carsten A. Ullrich

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

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  3. Fernando Nogueira

    1. Departamento de Física, Universidade de Coimbra, Coimbra, Portugal

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  4. Angel Rubio

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

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  5. Kieron Burke

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

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  6. Eberhard K. U. Gross

    1. Institut für Theoretische Physik, Freie Universität Berlin, Berlin, Germany

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  • The only textbook style volume on time-dependent DFT available.

Part of the book series: Lecture Notes in Physics (LNP, volume 706)

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Table of contents (33 chapters)

  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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Keywords

About this book

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.

Reviews

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)

Editors and Affiliations

  • 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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