Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Author : Donald Leo Thompson
language : en
Publisher: World Scientific
Release Date : 1998
Modern Methods For Multidimensional Dynamics Computations In Chemistry written by Donald Leo Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Modern Methods For Multidimensional Dynamics Computations In Chemistry
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Author : Donald L Thompson
language : en
Publisher: World Scientific
Release Date : 1998-04-15
Modern Methods For Multidimensional Dynamics Computations In Chemistry written by Donald L Thompson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-04-15 with Science categories.
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other “novices” who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
Multidimensional Quantum Dynamics
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Author : Hans-Dieter Meyer
language : en
Publisher: John Wiley & Sons
Release Date : 2009-04-22
Multidimensional Quantum Dynamics written by Hans-Dieter Meyer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-22 with Science categories.
The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers.
Reviews In Computational Chemistry Volume 19
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-10-21
Reviews In Computational Chemistry Volume 19 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-10-21 with Science categories.
Auch Band 19 dieser seit Jahren bewährten und erfolgreichen Reihe führt Neueinsteiger in moderne Forschungsgebiete der Computerchemie ein und hilft Fachleuten, auf dem Laufenden zu bleiben. - international renommierte Fachleute diskutieren Themen aus den Bereichen Molecular modeling, Quantenchemie, computergestütztes Moleküldesign (CAMD), Molekülmechanik und -dynamik sowie QSAR (Quantitative Struktur-Reaktivitäts-Beziehungen) - ausführliche Autoren- und Sachregister erleichtern die Orientierung - Beiträge sind allgemein verständlich geschrieben und enthalten nur das notwendige Minimum an mathematischen Formalismen; dadurch ist die Reihe auch geeignet für Leser, die sich nicht hauptsächlich mit den genannten Fachgebieten beschäftigen
Quantum Chemistry And Dynamics Of Excited States
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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2021-02-01
Quantum Chemistry And Dynamics Of Excited States written by Leticia González and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-01 with Science categories.
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Potential Energy Surfaces And Dynamics Calculations
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Author : Donald Truhlar
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Potential Energy Surfaces And Dynamics Calculations written by Donald Truhlar and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Computation In Modern Physics Third Edition
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Author : William R Gibbs
language : en
Publisher: World Scientific Publishing Company
Release Date : 2006-05-05
Computation In Modern Physics Third Edition written by William R Gibbs and has been published by World Scientific Publishing Company this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-05-05 with Science categories.
This textbook is suitable for two courses in computational physics. The first is at an advanced introductory level and is appropriate for seniors or first year graduate students. The student is introduced to integral and differential techniques, Monte Carlo integration, basic computer architecture, linear algebra, finite element techniques, digital signal processing and chaos. In this first part of the book, no knowledge of quantum mechanics is assumed. The third edition has expanded treatments of the subjects in each of the first nine chapters and a new section on modern parallel computing, in particular, Beowulf clusters.The second course (the last four chapters) deals with problems in the strong interaction using quantum mechanical techniques, with emphasis on solutions of many-body scattering problems and several-body bound state calculations with Monte Carlo techniques. It also contains a chapter dealing with the numerical summation of divergent series.
Quantum Dynamics Of Complex Molecular Systems
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Author : David A. Micha
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-11-22
Quantum Dynamics Of Complex Molecular Systems written by David A. Micha and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-22 with Science categories.
Quantum phenomena are ubiquitous in complex molecular systems - as revealed by many experimental observations based upon ultrafast spectroscopic techniques - and yet remain a challenge for theoretical analysis. The present volume, based on a May 2005 workshop, examines and reviews the state-of-the-art in the development of new theoretical and computational methods to interpret the observed phenomena. Emphasis is on complex molecular processes involving surfaces, clusters, solute-solvent systems, materials, and biological systems. The research summarized in this book shows that much can be done to explain phenomena in systems excited by light or through atomic interactions. It demonstrates how to tackle the multidimensional dynamics arising from the atomic structure of a complex system, and addresses phenomena in condensed phases as well as phenomena at surfaces. The chapters on new methodological developments cover both phenomena in isolated systems, and phenomena which involve the statistical effects of an environment, such as fluctuations and dissipation. The methodology part explores new rigorous ways to formulate mixed quantum-classical dynamics in many dimensions, along with new ways to solve a many-atom Schroedinger equation, or the Liouville-von Neumann equation for the density operator, using trajectories and ideas related to hydrodynamics. Part I treats applications to complex molecular systems, and Part II covers new theoretical and computational methods
Quantum Dynamics With Trajectories
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Author : Robert E. Wyatt
language : en
Publisher: Springer Science & Business Media
Release Date : 2005-05-20
Quantum Dynamics With Trajectories written by Robert E. Wyatt and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-05-20 with Mathematics categories.
This is a rapidly developing field to which the author is a leading contributor New methods in quantum dynamics and computational techniques, with applications to interesting physical problems, are brought together in this book Useful to both students and researchers
Ab Initio Molecular Dynamics
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Author : Dominik Marx
language : en
Publisher: Cambridge University Press
Release Date : 2009-04-30
Ab Initio Molecular Dynamics written by Dominik Marx and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-04-30 with Science categories.
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.