Fundamentals of time-dependent density functional theory / Miguel A.L. Marques [and others], editors.

Contributor(s): Marques, Miguel A. L
Material type: TextTextSeries: Lecture notes in physics: 837.Publisher: Heidelberg ; New York : Springer, ©2012Description: 1 online resource (xxxii, 559 pages) : illustrations (some color)Content type: text Media type: computer Carrier type: online resourceISBN: 9783642235184; 3642235182; 3642235174; 9783642235177Subject(s): Density functionals | Mathematical physics | Physics | Chemistry | Physique | Astronomie | Chemistry | Density functionals | Mathematical physics | PhysicsGenre/Form: Electronic books. Additional physical formats: Print version:: Fundamentals of Time-dependent Density Functional Theory.DDC classification: 530.1 LOC classification: QC20.7.D43 | F86 2012ebOnline resources: Click here to access online
Contents:
Theory and Experiment -- why we need TDDFT. Short-Pulse Physics / Franck Lépine -- Spectroscopy in the Frequency Domain / Simo Huotari -- The Microscopic Description of a Macroscopic Experiment / Silvana Botti, Matteo Gatti -- Basic theory. Introduction to TDDFT / Eberhard K.U. Gross, Neepa T. Maitra -- Exact Conditions and Their Relevance in TDDFT / Lucas O. Wagner, Zeng-hui Yang, Kieron Burke -- Orbital Functionals / Stephan Kümmel -- Response Functions in TDDFT: Concepts and Implementation / David A. Strubbe, Lauri Lehtovaara, Angel Rubio, Miguel A.L. Marques, Steven G. Louie -- Memory: History, Initial-State Dependence, and Double-Excitations / Neepa T. Maitra -- Advanced concepts. Beyond the Runge-Gross Theorem / Michael Ruggenthaler, Robert van Leeuwen -- Open Quantum Systems: Density Matrix Formalism and Applications / David G. Tempel, Joel Yuen-Zhou, Alán Aspuru-Guzik -- Open Quantum Systems: A Stochastic Perspective / Heiko Appel -- Multicomponent Density-Functional Theory / Robert van Leeuwen, Eberhard K.U. Gross -- Quantum Optimal Control / Alberto Castro, Eberhard K.U. Gross -- Real-time dynamics. Non-Born-Oppenheimer Dynamics and Conical Intersections / Mark E. Casida, Bhaarathi Natarajan, Thierry Deutsch -- On the Combination of TDDFT with Molecular Dynamics: New Developments / José L. Alonso, Alberto Castro, Pablo Echenique, Angel Rubio -- Excited-State Properties and Dynamics / Dmitrij Rappoport, Jürg Hutter -- Electronic Transport / Stefan Kurth -- Atoms and Molecules in Strong Laser Fields / Carsten A. Ullrich, André D. Bandrauk -- Numerical aspects. The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory / Stefano Baroni, Ralph Gebauer -- The Projector Augmented Wave Method / Lauri Lehtovaara -- Harnessing the Power of Graphic Processing Units / Xavier Andrade, Luigi Genovese -- TDDFT vs other theoretical techniques. Dispersion (van der Waals) Forces and TDDFT / John F. Dobson -- Nonlocal Van Der Waals Density Functionals Based on Local Response Models / Oleg A. Vydrov, Troy Van Voorhis -- Time-Dependent Current Density Functional Theory / Giovanni Vignale -- Time-Dependent Deformation Functional Theory / Ilya V. Tokatly -- Time-Dependent Reduced Density Matrix Functional Theory / Klaas J.H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends.
Summary: 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." Amazon.com, October 15, 2008, David Tempel (Cambridge, MA).
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Theory and Experiment -- why we need TDDFT. Short-Pulse Physics / Franck Lépine -- Spectroscopy in the Frequency Domain / Simo Huotari -- The Microscopic Description of a Macroscopic Experiment / Silvana Botti, Matteo Gatti -- Basic theory. Introduction to TDDFT / Eberhard K.U. Gross, Neepa T. Maitra -- Exact Conditions and Their Relevance in TDDFT / Lucas O. Wagner, Zeng-hui Yang, Kieron Burke -- Orbital Functionals / Stephan Kümmel -- Response Functions in TDDFT: Concepts and Implementation / David A. Strubbe, Lauri Lehtovaara, Angel Rubio, Miguel A.L. Marques, Steven G. Louie -- Memory: History, Initial-State Dependence, and Double-Excitations / Neepa T. Maitra -- Advanced concepts. Beyond the Runge-Gross Theorem / Michael Ruggenthaler, Robert van Leeuwen -- Open Quantum Systems: Density Matrix Formalism and Applications / David G. Tempel, Joel Yuen-Zhou, Alán Aspuru-Guzik -- Open Quantum Systems: A Stochastic Perspective / Heiko Appel -- Multicomponent Density-Functional Theory / Robert van Leeuwen, Eberhard K.U. Gross -- Quantum Optimal Control / Alberto Castro, Eberhard K.U. Gross -- Real-time dynamics. Non-Born-Oppenheimer Dynamics and Conical Intersections / Mark E. Casida, Bhaarathi Natarajan, Thierry Deutsch -- On the Combination of TDDFT with Molecular Dynamics: New Developments / José L. Alonso, Alberto Castro, Pablo Echenique, Angel Rubio -- Excited-State Properties and Dynamics / Dmitrij Rappoport, Jürg Hutter -- Electronic Transport / Stefan Kurth -- Atoms and Molecules in Strong Laser Fields / Carsten A. Ullrich, André D. Bandrauk -- Numerical aspects. The Liouville-Lanczos Approach to Time-Dependent Density-Functional (Perturbation) Theory / Stefano Baroni, Ralph Gebauer -- The Projector Augmented Wave Method / Lauri Lehtovaara -- Harnessing the Power of Graphic Processing Units / Xavier Andrade, Luigi Genovese -- TDDFT vs other theoretical techniques. Dispersion (van der Waals) Forces and TDDFT / John F. Dobson -- Nonlocal Van Der Waals Density Functionals Based on Local Response Models / Oleg A. Vydrov, Troy Van Voorhis -- Time-Dependent Current Density Functional Theory / Giovanni Vignale -- Time-Dependent Deformation Functional Theory / Ilya V. Tokatly -- Time-Dependent Reduced Density Matrix Functional Theory / Klaas J.H. Giesbertz, Oleg V. Gritsenko, Evert Jan Baerends.

Includes bibliographical references (pages 499-554) and index.

Online resource; title from PDF title page (SpringerLink; viewed March 21, 2014).

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." Amazon.com, October 15, 2008, David Tempel (Cambridge, MA).

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