Fundamentals of time-dependent density functionaltheory

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 theoriginal 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 asa multi-author textbook, following a coherent line of thought, and making allthe 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 reviewsof 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 justa compilation of research articles. Because of its clear organization, the book can be used by novices (basic knowledge of ground-state DFT is assumed) andexperienced 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 indevelopment 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 Tem Authored and edited by leading researchers in the field. Tutorial approach, suitable for both taught courses and self-study. Comprehensive treatment, suitable as source of reference. INDICE: Part I Theory and Experiment - Why We Need TDDFT. Part II Basic Theory. PartIII Advanced Concepts. Part IV Real-Time Dynamics. Part V Numerical Aspects. Part VI TDDFT vs Other Theoretical Techniques.

• ISBN: 978-3-642-23517-7
• Editorial: Springer Berlin Heidelberg
• Encuadernacion: Rústica
• Páginas: 540
• Fecha Publicación: 31/10/2011
• Nº Volúmenes: 1
• Idioma: Inglés