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Author: Fabien Gatti
Publisher: Springer
ISBN: 331953923X
Category : Science
Languages : en
Pages : 437
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Book Description
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: Fabien Gatti
Publisher: Springer
ISBN: 331953923X
Category : Science
Languages : en
Pages : 437
Get Book
Book Description
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: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Category : Science
Languages : en
Pages : 273
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Book Description
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.
Author: Leticia González
Publisher: John Wiley & Sons
ISBN: 1119417759
Category : Science
Languages : en
Pages : 52
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Book Description
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: George C. Schatz
Publisher: Courier Corporation
ISBN: 0486136728
Category : Science
Languages : en
Pages : 384
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Book Description
Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.
Author: Alexander V. Glushkov
Publisher: Springer Nature
ISBN: 3030683141
Category : Science
Languages : en
Pages : 358
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Book Description
This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, biology, and their applications.
Author: Eric R. Bittner
Publisher: CRC Press
ISBN: 1439882142
Category : Science
Languages : en
Pages : 334
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Book Description
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: Yehuda B. Band
Publisher: Academic Press
ISBN: 0444537872
Category : Science
Languages : en
Pages : 993
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Book Description
Quantum mechanics transcends and supplants classical mechanics at the atomic and subatomic levels. It provides the underlying framework for many subfields of physics, chemistry and materials science, including condensed matter physics, atomic physics, molecular physics, quantum chemistry, particle physics, and nuclear physics. It is the only way we can understand the structure of materials, from the semiconductors in our computers to the metal in our automobiles. It is also the scaffolding supporting much of nanoscience and nanotechnology. The purpose of this book is to present the fundamentals of quantum theory within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology. As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today. Hence, the emphasis on new topics that are not included in older reference texts, such as quantum information theory, decoherence and dissipation, and on applications to nanotechnology, including quantum dots, wires and wells. This book provides a novel approach to Quantum Mechanics whilst also giving readers the requisite background and training for the scientists and engineers of the 21st Century who need to come to grips with quantum phenomena The fundamentals of quantum theory are provided within a modern perspective, with emphasis on applications to nanoscience and nanotechnology, and information-technology Older books on quantum mechanics do not contain the amalgam of ideas, concepts and tools necessary to prepare engineers and scientists to deal with the new facets of quantum mechanics and their application to quantum information science and nanotechnology As the frontiers of science have advanced, the sort of curriculum adequate for students in the sciences and engineering twenty years ago is no longer satisfactory today There are many excellent quantum mechanics books available, but none have the emphasis on nanotechnology and quantum information science that this book has
Author: Tamás Veszprémi
Publisher: Springer Science & Business Media
ISBN: 1461541891
Category : Science
Languages : en
Pages : 381
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Book Description
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
Author: W. Schweizer
Publisher: Springer Science & Business Media
ISBN: 0306476177
Category : Science
Languages : en
Pages : 267
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Book Description
It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing such a book, one is faced with numerous decisions, e. g. : Which topics should be included? What should be assumed about the readers’ prior knowledge? How should balance be achieved between numerical theory and physical application? This book is not elementary. The reader should have a background in qu- tum physics and computing. On the other way the topics discussed are not addressed to the specialist. This work bridges hopefully the gap between - vanced students, graduates and researchers looking for computational ideas beyond their fence and the specialist working on a special topic. Many imp- tant topics and applications are not considered in this book. The selection is of course a personal one and by no way exhaustive and the material presented obviously reflects my own interest. What is Computational Physics? During the past two decades computational physics became the third fun- mental physical discipline. Like the ‘traditional partners’ experimental physics and theoretical physics, computational physics is not restricted to a special area, e. g. , atomic physics or solid state physics. Computational physics is a meth- ical ansatz useful in all subareas and not necessarily restricted to physics. Of course this methods are related to computational aspects, which means nume- cal and algebraic methods, but also the interpretation and visualization of huge amounts of data.
Author: Robert E. Wyatt
Publisher: Springer Science & Business Media
ISBN: 0387281452
Category : Mathematics
Languages : en
Pages : 425
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Book Description
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
