Time Dependent Quantum Molecular Dynamics

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Time-Dependent Quantum Molecular Dynamics

Author : J. Broeckhove
Publisher : Springer Science & Business Media
ISBN 13 : 1489923268
Total Pages : 422 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Time-Dependent Quantum Molecular Dynamics by : J. Broeckhove

Download or read book Time-Dependent Quantum Molecular Dynamics written by J. Broeckhove and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: From March 30th to April 3rd, 1992, a NATO Advanced Research workshop entitled "Time Dependent Quantum Molecular Dynamics: Theory and Experiment" was held at Snowbird, Utah. The organizing committee consisted of J. BROECKHOVE (Antwerp, Belgium), L. CEDERBAUM (Heidelberg, Germany), L. LATHOUWERS (Antwerp, Belgium), N. OHRN (Gainesville, Florida) and J. SIMONS (Salt Lake City, Utah). Fifty-two participants from eleven different countries attended the meeting at which thirty-three talks and one poster session were held. Twenty-eight participants submitted contributions to the proceedings of the meeting, which are reproduced in this volume. The workshop brought together experts in different areas 0 f molecular quantum dynamics, all adhering to the time dependent approach. The aim was to discuss and compare methods and applications. The ~amiliarityo~ the aUdience with the concepts o~ time dependent approaches greatly facilitated topical discussions and probing towards new applications. A broad area of subject matter was covered including time resolved laser chemistry, intramolecular dynamics, photodissociation dynamics, reactive and inelastic collisions as well as new time dependent methodologies. This diversity in applications is reflected in the contributions included in this volume .

Introduction to Quantum Mechanics

Author : David J. Tannor
Publisher : University Science Books
ISBN 13 : 9781891389993
Total Pages : 600 pages
Book Rating : 4.3/5 (899 download)

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Book Synopsis Introduction to Quantum Mechanics by : David J. Tannor

Download or read book Introduction to Quantum Mechanics written by David J. Tannor and published by University Science Books. This book was released on 2018-02-01 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Quantum Mechanics covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses this text will change the way people think about and teach quantum mechanics in chemistry and physics departments.

Theory and Application of Quantum Molecular Dynamics

Author : John Z. H. Zhang
Publisher : World Scientific
ISBN 13 : 9789810233884
Total Pages : 390 pages
Book Rating : 4.2/5 (338 download)

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Book Synopsis Theory and Application of Quantum Molecular Dynamics by : John Z. H. Zhang

Download or read book Theory and Application of Quantum Molecular Dynamics written by John Z. H. Zhang and published by World Scientific. This book was released on 1999 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives an updated and detailed presentation of modern quantum-mechanical treatments and practical computational methods for dynamical processes of small molecular systems. The main emphasis is on the recent development of successful theories and computational methods for the reactive scattering process. Specific applications are given in detail for a number of benchmark chemical reaction systems in the gas phase and gas surface. Differing from traditional physics books focusing on abstract collision theory for elastic collisions, the book has been written in a fashion in which the development of general reactive or rearrangement scattering theory is accompanied by practical applications for realistic reaction systems.

Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Quantum Dynamics

Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Time-Dependent Quantum Molecular Dynamics

Author : Gregory A. Voth
Publisher :
ISBN 13 :
Total Pages : 6 pages
Book Rating : 4.:/5 (313 download)

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Book Synopsis Time-Dependent Quantum Molecular Dynamics by : Gregory A. Voth

Download or read book Time-Dependent Quantum Molecular Dynamics written by Gregory A. Voth and published by . This book was released on 1999 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Spectroscopy and Quantum Dynamics

Author : Roberto Marquardt
Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Molecular Spectroscopy and Quantum Dynamics by : Roberto Marquardt

Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure

From Quantum to Classical Molecular Dynamics

Author : Christian Lubich
Publisher : European Mathematical Society
ISBN 13 : 9783037190678
Total Pages : 164 pages
Book Rating : 4.1/5 (96 download)

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Book Synopsis From Quantum to Classical Molecular Dynamics by : Christian Lubich

Download or read book From Quantum to Classical Molecular Dynamics written by Christian Lubich and published by European Mathematical Society. This book was released on 2008 with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a number of application areas: high-dimensional partial differential equations, multiple scales, highly oscillatory solutions, and geometric structures such as symplecticity and reversibility that are favourably preserved in discretizations. This text addresses such problems in quantum mechanics from the viewpoint of numerical analysis, illustrating them to a large extent on intermediate models between the Schrodinger equation of full many-body quantum dynamics and the Newtonian equations of classical molecular dynamics. The fruitful interplay between quantum dynamics and numerical analysis is emphasized.

Time-Dependent Density-Functional Theory

Author : Carsten Ullrich
Publisher : Oxford University Press
ISBN 13 : 0199563020
Total Pages : 541 pages
Book Rating : 4.1/5 (995 download)

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Book Synopsis Time-Dependent Density-Functional Theory by : Carsten Ullrich

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.

Time-dependent Methods for Quantum Dynamics

Author : Kenneth C. Kulander
Publisher : North Holland
ISBN 13 :
Total Pages : 612 pages
Book Rating : 4.3/5 (58 download)

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Book Synopsis Time-dependent Methods for Quantum Dynamics by : Kenneth C. Kulander

Download or read book Time-dependent Methods for Quantum Dynamics written by Kenneth C. Kulander and published by North Holland. This book was released on 1991 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: This collection of articles clearly demonstrates that recent developments in time-dependent computational methods for quantum processes have resulted in significant contributions to the understanding of a remarkable broad spectrum of physical and chemical processes. These advances happened for two reasons. First, substantial improvements in the tools we use have occurred over the past decade and second there is a remarkable decrease in timescale over which observations of dynamical processes can be carried out. The papers presented here treat a wide variety of topics, including laser-induced dynamics by intense fields and short pulses, spectroscopy, tunneling, resonances, photodissociation, atomic collisions and gas-surface collisions, chemical reactions, molecular energy transfer, intramolecular relaxation, the influence of phase-space structure on quantum dynamics, nonadiabatic processes in condensed phases, systems in baths, nuclear collisions, fission, and fusion. The methods used in this issue include wave-packet propagation, Fourier transforms, time-dependent mean-field (SCF) methods, time-dependent correlation functions, path integrals, combined quantum/classical methods, hydrodynamic and fluid dynamical analogs, quantum statistical mechanics, perturbation theory, optical potentials and optimal control theory. This collection of time-dependent techniques is supplemented by a collection of 22 programs. Two of these are described in detail in the text. The programs are available in any desirable format and can be ordered by completing the coupon enclosed with the book.

The Journal of Physical Chemistry A. Time-Dependent Quantum Molecular Dynamics Workshop, Brian Head, Utah, March 13-17, 1999. Volume 103, Number 47

Download The Journal of Physical Chemistry A. Time-Dependent Quantum Molecular Dynamics Workshop, Brian Head, Utah, March 13-17, 1999. Volume 103, Number 47 PDF Online Free

Author :
Publisher :
ISBN 13 :
Total Pages : 195 pages
Book Rating : 4.:/5 (946 download)

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Book Synopsis The Journal of Physical Chemistry A. Time-Dependent Quantum Molecular Dynamics Workshop, Brian Head, Utah, March 13-17, 1999. Volume 103, Number 47 by :

Download or read book The Journal of Physical Chemistry A. Time-Dependent Quantum Molecular Dynamics Workshop, Brian Head, Utah, March 13-17, 1999. Volume 103, Number 47 written by and published by . This book was released on 1999 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: The proceedings of the workshop on Time Dependent Quantum Molecular Dynamics is presented.

Electron Dynamics In Molecular Interactions: Principles And Applications

Author : Frank Hagelberg
Publisher : World Scientific
ISBN 13 : 1783264535
Total Pages : 968 pages
Book Rating : 4.7/5 (832 download)

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Book Synopsis Electron Dynamics In Molecular Interactions: Principles And Applications by : Frank Hagelberg

Download or read book Electron Dynamics In Molecular Interactions: Principles And Applications written by Frank Hagelberg and published by World Scientific. This book was released on 2013-12-23 with total page 968 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides a comprehensive introduction to the theory of electronic motion in molecular processes — an increasingly relevant and rapidly expanding segment of molecular quantum dynamics. Emphasis is placed on describing and interpreting transitions between electronic states in molecules as they occur typically in cases of reactive scattering between molecules, photoexcitation or nonadiabatic coupling between electronic and nuclear degrees of freedom.Electron Dynamics in Molecular Interactions aims at a synoptic presentation of some very recent theoretical efforts to solve the electronic problem in quantum molecular dynamics, contrasting them with more traditional schemes. The presented models are derived from their roots in basic quantum theory, their interrelations are discussed, and their characteristic applications to concrete chemical systems are outlined. This volume also includes an assessment of the present status of electron dynamics and a report on novel developments to meet the current challenges in the field.Further, this monograph responds to a need for a systematic comparative treatise on nonadiabatic theories of quantum molecular dynamics, which are of considerably higher complexity than the more traditional adiabatic approaches and are steadily gaining in importance. This volume addresses a broad readership ranging from physics or chemistry graduate students to specialists in the field of theoretical quantum dynamics.

Multidimensional Quantum Dynamics

Author : Hans-Dieter Meyer
Publisher : John Wiley & Sons
ISBN 13 : 3527320180
Total Pages : 447 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Multidimensional Quantum Dynamics by : Hans-Dieter Meyer

Download or read book Multidimensional Quantum Dynamics written by Hans-Dieter Meyer and published by John Wiley & Sons. This book was released on 2009-05-26 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Time dependent quantum molecular dynamics : workshop ; Brian Head Utah, March 13 - 17, 1999

Author : Gregory A. Voth
Publisher :
ISBN 13 :
Total Pages : 182 pages
Book Rating : 4.:/5 (247 download)

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Book Synopsis Time dependent quantum molecular dynamics : workshop ; Brian Head Utah, March 13 - 17, 1999 by : Gregory A. Voth

Download or read book Time dependent quantum molecular dynamics : workshop ; Brian Head Utah, March 13 - 17, 1999 written by Gregory A. Voth and published by . This book was released on 1999 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Classical and Quantum Molecular Dynamics in NMR Spectra

Author : Sławomir Szymański
Publisher : Springer
ISBN 13 : 3319907816
Total Pages : 402 pages
Book Rating : 4.3/5 (199 download)

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Book Synopsis Classical and Quantum Molecular Dynamics in NMR Spectra by : Sławomir Szymański

Download or read book Classical and Quantum Molecular Dynamics in NMR Spectra written by Sławomir Szymański and published by Springer. This book was released on 2018-05-24 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. The book will be suitable for graduate students and new and practising researchers using NMR techniques.

Semiclassical Nonadiabatic Molecular Dynamics

Author : Chaoyuan Zhu
Publisher : Springer Nature
ISBN 13 : 981974296X
Total Pages : 280 pages
Book Rating : 4.8/5 (197 download)

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Book Synopsis Semiclassical Nonadiabatic Molecular Dynamics by : Chaoyuan Zhu

Download or read book Semiclassical Nonadiabatic Molecular Dynamics written by Chaoyuan Zhu and published by Springer Nature. This book was released on with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Modern Methods for Multidimensional Dynamics Computations in Chemistry

Author : Donald Leo Thompson
Publisher : World Scientific
ISBN 13 : 9789810233426
Total Pages : 764 pages
Book Rating : 4.2/5 (334 download)

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Book Synopsis Modern Methods for Multidimensional Dynamics Computations in Chemistry by : Donald Leo Thompson

Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.