Download or read book Time dependent Electron Localization Function written by Tobias Burnus and published by Tobias Burnus. This book was released on 2008 with total page 90 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Time Dependent Density Functional Theory written by Carsten Ullrich and published by Oxford University Press. This book was released on 2012 with total page 541 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Fundamentals of Time Dependent Density Functional Theory written by Miguel A.L. Marques and published by Springer Science & Business Media. This book was released on 2012-01-20 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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)
Download or read book Coherence and Ultrashort Pulse Laser Emission written by F. J. Duarte and published by BoD – Books on Demand. This book was released on 2010-12-30 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this volume, recent contributions on coherence provide a useful perspective on the diversity of various coherent sources of emission and coherent related phenomena of current interest. These papers provide a preamble for a larger collection of contributions on ultrashort pulse laser generation and ultrashort pulse laser phenomena. Papers on ultrashort pulse phenomena include works on few cycle pulses, high-power generation, propagation in various media, to various applications of current interest. Undoubtedly, Coherence and Ultrashort Pulse Emission offers a rich and practical perspective on this rapidly evolving field.
Download or read book Structures on Different Time Scales written by Theo Woike and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-03-05 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 1 of this work presents theory and methods to study the structure of condensed matter on different time scales. The authors cover the structure analysis by X-ray diffraction methods from crystalline to amorphous materials, from static-relaxed averaged structures to short-lived electronically excited structures, including detailed descriptions of the time-resolved experimental methods. Complementary, an overview of the theoretical description of condensed matter by static and time-dependent density functional theory is given, starting from the fundamental quantities that can be obtained by these methods through to the recent challenges in the description of time dependent phenomena such as optical excitations. Contents Static structural analysis of condensed matter: from single-crystal to amorphous DFT calculations of solids in the ground state TDDFT, excitations, and spectroscopy Time-resolved structural analysis: probing condensed matter in motion Ultrafast science
Download or read book Reviews in Computational Chemistry Volume 26 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2008-11-19 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.
Download or read book Functional Properties of Advanced Engineering Materials and Biomolecules written by Felipe A. La Porta and published by Springer Nature. This book was released on 2021-05-17 with total page 778 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book shows how a small toolbox of experimental techniques, physical chemistry concepts as well as quantum/classical mechanics and statistical methods can be used to understand, explain and even predict extraordinary applications of these advanced engineering materials and biomolecules. It highlights how improving the material foresight by design, including the fundamental understanding of their physical and chemical properties, can provide new technological levels in the future.
Download or read book The Chemical Bond II written by D. Michael P. Mingos and published by Springer. This book was released on 2016-06-18 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors
Download or read book Attosecond Molecular Dynamics written by Marc J J Vrakking and published by Royal Society of Chemistry. This book was released on 2018-08-31 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Attosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
Download or read book Analysis and Control of Ultrafast Photoinduced Reactions written by Oliver Kühn and published by Springer Science & Business Media. This book was released on 2007-07-05 with total page 854 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes several years of research carried out by a collaboration of many groups on ultrafast photochemical reactions. It emphasizes the analysis and characterization of the nuclear dynamics within molecular systems in various environments induced by optical excitations and the study of the resulting molecular dynamics by further interaction with an optical field.
Download or read book Topological Approaches to the Chemical Bond written by Ángel Martín Pendás and published by Springer Nature. This book was released on 2023-02-22 with total page 415 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for understanding the outcome of quantum chemical calculations. This title thoroughly reviews a selection of currently available topological tools, their use and spectrum of applications and provides graduate students and researchers with information not easily obtained from the available textbooks. The book is accompanied by worked examples, exercises and solutions and is a great tool for any quantum chemistry or computational chemistry course at the graduate and advanced undergraduate levels.
Download or read book Nuclear Particle Correlations And Cluster Physics written by Wolf-udo Schroeder and published by World Scientific. This book was released on 2017-05-19 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: A timely presentation of new results, challenges, and opportunities in the quickly developing field of nuclear cluster physics, presented by an international group of eminent theoretical and experimental scientists active in the field. Their work reveals how correlations of nucleons can appear spontaneously, propagate, and survive in nuclear matter at both low and high densities. Characteristic nuclear substructures, beyond those predicted by mean-field or collective scenarios, appear on microscopic and cosmic length scales. They can influence the dynamics of fusion of light nuclei and the decay of heavy, fissioning nuclei or of systems produced transiently in heavy-ion reactions. A must-read for young scientists entering the field and a valuable resource for more seasoned nuclear researchers!
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Download or read book Issues in Chemistry and General Chemical Research 2012 Edition written by and published by ScholarlyEditions. This book was released on 2013-01-10 with total page 1539 pages. Available in PDF, EPUB and Kindle. Book excerpt: Issues in Chemistry and General Chemical Research: 2012 Edition is a ScholarlyEditions™ eBook that delivers timely, authoritative, and comprehensive information about Chirality. The editors have built Issues in Chemistry and General Chemical Research: 2012 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about Chirality in this eBook to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Issues in Chemistry and General Chemical Research: 2012 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
Download or read book Electronic and nuclear quantum dynamics of molecules in intense laser fields written by Yuichi Fujimura and published by Frontiers Media SA. This book was released on 2023-04-28 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Multiscale Dynamics Simulations written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-09-24 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Download or read book Multiscale Dynamics Simulations Nano and Nano bio Systems in Complex Environments written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-10-01 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
