Time Dependent Methods For Quantum Dynamics

Author : Kenneth C. Kulander
Publisher : North Holland
Page : 612 pages
File Size : 48,8 Mb
Release : 1991
Category : Quantum theory
ISBN : CHI:35808754

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Time-dependent Methods for Quantum Dynamics by Kenneth C. Kulander Pdf

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.

Author : J. Broeckhove,L. Lathouwers
Publisher : Springer Science & Business Media
Page : 422 pages
File Size : 47,9 Mb
Release : 2013-11-21
Category : Science
ISBN : 9781489923264

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Time-Dependent Quantum Molecular Dynamics by J. Broeckhove,L. Lathouwers Pdf

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 .

Author : David J. Tannor
Publisher : University Science Books
Page : 600 pages
File Size : 44,7 Mb
Release : 2018-02-01
Category : Science
ISBN : 1891389998

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Introduction to Quantum Mechanics by David J. Tannor Pdf

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.

Author : Anonim
Publisher : Unknown
Page : 1991 pages
File Size : 55,9 Mb
Release : 1991
Category : Electronic
ISBN : OCLC:35512434

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Time-dependent Methods for Quantum Dynamics by Anonim Pdf

Author : James P Lavine
Publisher : World Scientific Publishing
Page : 256 pages
File Size : 40,6 Mb
Release : 2018-11-22
Category : Science
ISBN : 9789813272606

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Time-Dependent Quantum Mechanics of Two-Level Systems by James P Lavine Pdf

With both industrial and teaching experience, the author explains the effects of time dependence in systems with two energy levels. The book starts with time-independent interactions and goes on to treat interactions with time-dependent electric and magnetic fields. Complete derivations are presented for each case, so the reader understands how the solutions are found. Both closed-form and numerical solutions are treated, and the calculations are compared with experimental data from the literature. Numerous plots are provided to show how the solutions depend on the parameters of the interactions. The book builds upon an undergraduate course in quantum mechanics and is useful for readers interested in magnetic resonance and quantum optics. In addition, this book is ideal for self-study by students or researchers starting on two-level systems. The detailed derivations and plots should ease readers into the study of two-level systems in a wide variety of settings.

Author : John Z. H. Zhang
Publisher : World Scientific
Page : 390 pages
File Size : 41,9 Mb
Release : 1999
Category : Science
ISBN : 9810233884

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Theory and Application of Quantum Molecular Dynamics by John Z. H. Zhang Pdf

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.

Author : Atanu Bhattacharya,Elliot R Bernstein
Publisher : World Scientific
Page : 345 pages
File Size : 46,5 Mb
Release : 2023-10-18
Category : Science
ISBN : 9789811277184

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Introduction To Time-dependent Quantum Mechanics With Python by Atanu Bhattacharya,Elliot R Bernstein Pdf

Computational spectroscopy and computational quantum chemical dynamics is a vast field in physical chemistry. Significant part of this field is developed based on the concepts of time-dependent quantum mechanics and its numerical implementations.This book gives an introduction to the Time-Dependent Quantum Chemistry for use with any introductory college/university course in optics, spectroscopy, kinetics, dynamics, or experimental physical chemistry or chemical physics of the kind usually taken by undergraduate and graduate students in physical chemistry. In this book, different concepts of time-dependent quantum mechanics are systematically presented by first giving emphasis on the contrasting viewpoint of classical and quantum mechanical motion of a particle, then by demonstrating the ways to find classical flavour in quantum dynamics, thereafter by formally defining the wavepacket which represents a quantum particle and finally by demonstrating numerical methods to explore the wavepacket dynamics in one dimension. Along with the analytical theory, accompanying Python chapters in this book take readers to a hands-on tour with Python programming by first giving them a quick introduction to the Python programming, then by introducing the position-space grid representation of the wavefunction, thereafter, by making them familiarized with the Fourier transform to represent the discretized wavefunction in momentum space, subsequently by showing the Python-based methodologies to express Hamiltonian operator in matrix form and finally by demonstrating the entire Python program which solves the wavepacket dynamics in one dimension under influence of time-independent Hamiltonian following split-operator approach.Rigorous class-testing of the presented lecture notes at the Indian Institute of Science, GITAM University and at NPTEL platform reveals that physical chemistry students, after thoroughly going through all chapters, not only develop an in-depth understanding of the wavepacket dynamics and its numerical implementations, but also start successfully writing their own Python code for solving any one dimensional wavepacket dynamics problem.

Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 43,8 Mb
Release : 2021-02-01
Category : Science
ISBN : 9781119417750

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Quantum Chemistry and Dynamics of Excited States by Leticia González,Roland Lindh Pdf

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.

Author : Robert E. Wyatt
Publisher : Springer Science & Business Media
Page : 425 pages
File Size : 52,9 Mb
Release : 2006-05-28
Category : Mathematics
ISBN : 9780387281452

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Quantum Dynamics with Trajectories by Robert E. Wyatt Pdf

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

Author : Fabien Gatti,Benjamin Lasorne,Hans-Dieter Meyer,André Nauts
Publisher : Springer
Page : 437 pages
File Size : 40,5 Mb
Release : 2017-09-05
Category : Science
ISBN : 9783319539232

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Applications of Quantum Dynamics in Chemistry by Fabien Gatti,Benjamin Lasorne,Hans-Dieter Meyer,André Nauts Pdf

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

Author : Eric R. Bittner
Publisher : CRC Press
Page : 334 pages
File Size : 46,9 Mb
Release : 2009-07-21
Category : Science
ISBN : 9781439882146

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Quantum Dynamics by Eric R. Bittner Pdf

Even though time-dependent spectroscopic techniques continue to push the frontier of chemical physics, they receive scant mention in introductory courses and are poorly covered in standard texts. Quantum Dynamics: Applications in Biological and Materials Systems bridges the gap between what is traditionally taught in a one-semester quantum chemistr

Author : Paul Denis Stevenson,Cedric Simenel,Denis Lacroix,Lu Guo,Nicolas Schunck
Publisher : Frontiers Media SA
Page : 171 pages
File Size : 42,5 Mb
Release : 2021-03-08
Category : Science
ISBN : 9782889665679

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Advances in Time-Dependent Methods for Nuclear Structure and Dynamics by Paul Denis Stevenson,Cedric Simenel,Denis Lacroix,Lu Guo,Nicolas Schunck Pdf

Author : Walter Dittrich,Martin Reuter
Publisher : Springer
Page : 489 pages
File Size : 54,8 Mb
Release : 2017-05-11
Category : Science
ISBN : 9783319582986

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Classical and Quantum Dynamics by Walter Dittrich,Martin Reuter Pdf

Graduate students who wish to become familiar with advanced computational strategies in classical and quantum dynamics will find in this book both the fundamentals of a standard course and a detailed treatment of the time-dependent oscillator, Chern-Simons mechanics, the Maslov anomaly and the Berry phase, to name just a few topics. Well-chosen and detailed examples illustrate perturbation theory, canonical transformations and the action principle, and demonstrate the usage of path integrals. The fifth edition has been revised and enlarged to include chapters on quantum electrodynamics, in particular, Schwinger’s proper time method and the treatment of classical and quantum mechanics with Lie brackets and pseudocanonical transformations. It is shown that operator quantum electrodynamics can be equivalently described with c-numbers, as demonstrated by calculating the propagation function for an electron in a prescribed classical electromagnetic field.

Author : Christian Lubich
Publisher : European Mathematical Society
Page : 164 pages
File Size : 53,9 Mb
Release : 2008
Category : Mathematics
ISBN : 3037190671

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From Quantum to Classical Molecular Dynamics by Christian Lubich Pdf

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.

Author : P. Kramer,M. Saraceno
Publisher : Unknown
Page : 108 pages
File Size : 42,6 Mb
Release : 2014-01-15
Category : Electronic
ISBN : 3662173379

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Geometry of the Time-Dependent Variational Principle in Quantum Mechanics by P. Kramer,M. Saraceno Pdf