Fundamentals Of Time Dependent Density Functional Theory

Author: Miguel A.L. Marques
Publisher: Springer Science & Business Media
ISBN: 9783642235177
Size: 17.16 MB
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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.”, October 15, 2008, David Tempel (Cambridge, MA)

The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State

Author: N.I. Gidopoulos
Publisher: Springer Science & Business Media
ISBN: 9789401704090
Size: 12.49 MB
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This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Time Dependent Density Functional Theory

Author: Miguel Marques
Publisher: Springer Science & Business Media
ISBN: 9783540354222
Size: 19.97 MB
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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 theo

Multiporphyrin Arrays

Author: Dongho Kim
Publisher: CRC Press
ISBN: 9789814364287
Size: 16.50 MB
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This book provides a comprehensive review of the fundamentals and applications of multiporphyrin arrays ranging from basic spectroscopic features to a wide range of promising applications such as molecular wires, switches, sensors, artificial photosynthetic devices, and dye-sensitized solar cells based on a variety of multiporphyrin architectures using covalent and/or noncovalent molecular assemblies. Particularly, it focuses on energy and electron transfer processes occurring in multiporphyrin arrays in various environments such as single-molecule level, composite materials, LB films, and solid surface to provide better understanding of photofunctional molecular architectures.

Density Functional Theory In Quantum Chemistry

Author: Takao Tsuneda
Publisher: Springer Science & Business Media
ISBN: 9784431548256
Size: 19.57 MB
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In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.

Die Arzthaftung

Author: Karl Otto Bergmann
Publisher: Springer-Verlag
ISBN: 9783642363276
Size: 13.96 MB
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Mit der Einführung des Gesetzes zur Verbesserung der Rechte von Patientinnen und Patienten ist im Jahre 2013 der ärztliche Behandlungsvertrag in das Bürgerliche Gesetzbuch aufgenommen worden. Diese Rechtsgrundlage ist Anlass der vierten Auflage des Leitfadens für Mediziner und Juristen. Für die Juristen bietet das Werk nach wie vor eine fallbezogene Einführung in das Arzthaftungsrecht unter Einbeziehung der neuen Regelungen des BGB. Daneben wird es auch für Ärzte und die Verantwortlichen im Krankenhausbereich immer wichtiger, sich mit den rechtlichen Grundlagen ihrer Arbeit auseinander setzen. Nicht nur die nunmehr im Bürgerlichen Gesetzbuch aufgeführten Pflichten und Beweislastregeln, sondern beispielsweise auch die neuen Verantwortlichkeiten nach dem 2011 reformierten Infektionsschutzgesetz steigern die Bereitschaft von Juristen und Medizinern, rechtliche Grundlagen der ärztlichen Tätigkeit zu beleuchten und die Qualität der Krankenbehandlungen im deutschen Gesundheitswesen zu steigern. Die Haftungsfragen der arbeitsteiligen Medizin, der Organisation und Patientenaufklärung wie auch der Dokumentation stehen im Mittelpunkt der Aufarbeitung. Beispielsfälle und Schaubilder verdeutlichen die Denkweise der Gerichte und schaffen einen Überblick sowohl für Juristen als auch für Ärzte und Medizinstudenten.