Fundamentals of Time Dependent Density Functional Theory

Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
ISBN: 3642235182
Format: PDF, ePub
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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)

Time Dependent Density Functional Theory

Author: Carsten Ullrich
Publisher: Oxford University Press
ISBN: 0199563020
Format: PDF, ePub, Mobi
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Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

A Primer in Density Functional Theory

Author: Carlos Fiolhais
Publisher: Springer
ISBN: 3540370722
Format: PDF, Kindle
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Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Density Functional Methods for Excited States

Author: Nicolas Ferré
Publisher: Springer
ISBN: 3319220810
Format: PDF, ePub
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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Theoretische Physik 1

Author: Reiner M. Dreizler
Publisher: Springer-Verlag
ISBN: 3540705589
Format: PDF, ePub, Mobi
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Der Grundkurs „Theoretische Physik" in vier in sich geschlossenen Bänden basiert auf langjährig, in der Praxis erprobten Vorlesungen. Die Aufbereitung der theoretisch-physikalischen Grundlagen ist hier aufs engste mit dem entsprechenden Stoff aus der Mathematik verknüpft. Der erste Band erarbeitet schrittweise die Grundlagen der Physik anhand der klassischen Mechanik. Die CD-ROM enthält einen auf die Bedürfnisse von Physik-Studierenden zugeschnittenen Mathematik-Teil sowie eine interaktive Aufgabensammlung mit ‚Experimentiermöglichkeiten’.

Extended Density Functionals in Nuclear Structure Physics

Author: G. A. Lalazissis
Publisher: Springer Science & Business Media
ISBN: 9783540210306
Format: PDF, ePub, Mobi
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The experimental and theoretical investigation of nuclei far from the valley of beta-stability is the main subject of modern nuclear structure research. Although the most successful nuclear structure models are purely phenomenological, they nevertheless exploit basic properties of QCD at low energies. This book focuses on the current efforts to bridge the gap between phenomenology and the principles derived from QCD using the extended density functional approach which is based on the successful DFT methods to tackle similarly complex interacting systems in molecular and condensed matter physics. Conceived as a series of pedagogical lectures, this volume addresses researchers in the field as well as postgraduate students and non-specialized scientists from related areas who seek a high-level but accessible introduction to the subject.

Der seltsamste Mensch

Author: Graham Farmelo
Publisher: Springer-Verlag
ISBN: 366256579X
Format: PDF, Kindle
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Der seltsamste Mensch ist der mit dem Costa-Buchpreis ausgezeichnete Bericht über Paul Dirac, den berühmten Physiker, der manchmal als der englische Einstein bezeichnet wird. Er war einer der führenden Pioniere der großen Revolution in der Wissenschaft des zwanzigsten Jahrhunderts: der Quantenmechanik. Und er war 1933 der jüngste Theoretiker, der den Nobelpreis für Physik erhalten hatte. Dirac war seltsam wortkarg, nahm alles wörtlich und seine gehemmte Art zu kommunizieren und seine mangelnde Empathiefähigkeit wurden legendär. Während seiner erfolgreichsten Schaffensperiode bestanden seine Postkarten ins Elternhaus nur aus Berichten über das Wetter. Auf der Basis zuvor nicht entdeckter Unterlagen aus dem Familienarchiv verbindet Graham Farmelo eine kenntnisreiche Schilderung der wissenschaftlichen Leistungen mit einem einfühlsamen Portrait des Individuums Paul Dirac. Er zeigt einen Menschen, der trotz extremer sozialer Gehemmtheit fähig ist zur Liebe und zu treuer Freundschaft. Der seltsamste Mensch ist eine außerordentliche menschlich berührende Story ebenso wie ein fesselnder Bericht über eine der aufregendsten Zeiten der Wissenschaftsgeschichte.

Partielle Differentialgleichungen

Author: Walter A. Strauss
Publisher: Springer-Verlag
ISBN: 366312486X
Format: PDF, ePub, Docs
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Dieses Buch ist eine umfassende Einführung in die klassischen Lösungsmethoden partieller Differentialgleichungen. Es wendet sich an Leser mit Kenntnissen aus einem viersemestrigen Grundstudium der Mathematik (und Physik) und legt seinen Schwerpunkt auf die explizite Darstellung der Lösungen. Es ist deshalb besonders auch für Anwender (Physiker, Ingenieure) sowie für Nichtspezialisten, die die Methoden der mathematischen Physik kennenlernen wollen, interessant. Durch die große Anzahl von Beispielen und Übungsaufgaben eignet es sich gut zum Gebrauch neben Vorlesungen sowie zum Selbststudium.