Time Dependent Quantum Molecular Dynamics

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Time Dependent Quantum Molecular Dynamics

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Author : J. Broeckhove
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21

Time Dependent Quantum Molecular Dynamics written by J. Broeckhove 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 2013-11-21 with Science categories.

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

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Author : David Tannor
language : en
Publisher: MIT Press
Release Date : 2008-02-01

Introduction To Quantum Mechanics written by David Tannor and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-02-01 with Science categories.

Introduction to Quantum Mechanics is a completely original manifesto, covering quantum mechanicsfrom a time-dependent perspective in a unified way from beginning to end. This text will change the way people think about and teachabout quantum mechanics in chemistry and physics departments. This brilliant new text, a completely original manifesto, covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses in quantum mechanics, this text will change the way people think about and teach about quantum mechanics in chemistry and physics departments.

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.

Time Dependent Methods For Quantum Dynamics

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Author : Kenneth C. Kulander
language : en
Publisher: North Holland
Release Date : 1991

Time Dependent Methods For Quantum Dynamics written by Kenneth C. Kulander and has been published by North Holland this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Science categories.

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.

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.

Advances In Quantum Chemistry Ratner Volume

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Author :
language : en
Publisher: Academic Press
Release Date : 2017-05-25

Advances In Quantum Chemistry Ratner Volume written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-25 with Science categories.

Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. - Presents reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Dedicated to one of the great practitioners in the field, Mark A. Ratner

From Quantum To Classical Molecular Dynamics

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Author : Christian Lubich
language : en
Publisher: European Mathematical Society
Release Date : 2008

From Quantum To Classical Molecular Dynamics written by Christian Lubich and has been published by European Mathematical Society this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Mathematics categories.

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

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Author : Miguel A.L. Marques
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-08-14

Time Dependent Density Functional Theory written by Miguel A.L. Marques 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 2006-08-14 with Science categories.

Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and materials sciences where direct solution of the Schrödinger equation is too demanding. This is the first comprehensive, textbook-style introduction to the relevant basics and techniques.

Time Dependent Density Functional Theory

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Author : Carsten Ullrich
language : en
Publisher: Oxford University Press
Release Date : 2012

Time Dependent Density Functional Theory written by Carsten Ullrich and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012 with Science categories.

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.

Quantum Dynamics

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Author : Eric R. Bittner
language : en
Publisher: CRC Press
Release Date : 2009-07-21

Quantum Dynamics written by Eric R. Bittner and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-07-21 with Science categories.

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