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Many Body Methods For Atoms Molecules And Clusters


Many Body Methods For Atoms Molecules And Clusters
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Many Body Methods For Atoms Molecules And Clusters


Many Body Methods For Atoms Molecules And Clusters
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Author : Jochen Schirmer
language : en
Publisher: Springer
Release Date : 2018-11-02

Many Body Methods For Atoms Molecules And Clusters written by Jochen Schirmer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-02 with Science categories.


This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.



Many Body Methods For Atoms And Molecules


Many Body Methods For Atoms And Molecules
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Author : Rajat Kumar Chaudhuri
language : en
Publisher: CRC Press
Release Date : 2017-02-17

Many Body Methods For Atoms And Molecules written by Rajat Kumar Chaudhuri and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-02-17 with Science categories.


Brings Readers from the Threshold to the Frontier of Modern Research Many-Body Methods for Atoms and Molecules addresses two major classes of theories of electron correlation: the many-body perturbation theory and coupled cluster methods. It discusses the issues related to the formal development and consequent numerical implementation of the methods from the standpoint of a practicing theoretician. The book will enable readers to understand the future development of state-of-the-art multi-reference coupled cluster methods as well as their perturbative counterparts. The book begins with an introduction to the issues relevant to the development of correlated methods in general. It next gives a formally rigorous treatment of aspects that pave the foundation toward the theoretical development of methods capable of tackling problems of electronic correlation. The authors go on to cover perturbation theory first in a fundamental way and then in the multi-reference context. They also describe the idea of state-specific theories, Fock space-based multi-reference coupled cluster methods, and basic issues of the single-reference coupled cluster method. The book concludes with state-of-the-art methods of modern electronic structure.



Atoms Molecules And Clusters In Electric Fields


Atoms Molecules And Clusters In Electric Fields
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Author : George Maroulis
language : en
Publisher: Imperial College Press
Release Date : 2006

Atoms Molecules And Clusters In Electric Fields written by George Maroulis and has been published by Imperial College Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Technology & Engineering categories.


With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.



Many Body Methods For Atoms And Molecules


Many Body Methods For Atoms And Molecules
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Author : Rajat Kumar Chaudhuri
language : en
Publisher:
Release Date : 2016-07-15

Many Body Methods For Atoms And Molecules written by Rajat Kumar Chaudhuri and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-07-15 with Science categories.


8.3.1 State-specific Brillouin-Wigner multireference coupled cluster theory -- 8.3.2 State specific MkMRCC theory -- 8.3.3 State-specific multireference perturbation theory -- References -- Index



Quantum Monte Carlo Programming


Quantum Monte Carlo Programming
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Author : Wolfgang Schattke
language : en
Publisher: John Wiley & Sons
Release Date : 2013-08-30

Quantum Monte Carlo Programming written by Wolfgang Schattke 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 2013-08-30 with Science categories.


Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz



Electric Dipole Polarizabilities Of Atoms Molecules And Clusters


Electric Dipole Polarizabilities Of Atoms Molecules And Clusters
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Author : Keith D. Bonin
language : en
Publisher: World Scientific
Release Date : 1997

Electric Dipole Polarizabilities Of Atoms Molecules And Clusters written by Keith D. Bonin and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.


This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters.



Electric Dipole Polarizabilities Of Atoms Molecules And Clusters


Electric Dipole Polarizabilities Of Atoms Molecules And Clusters
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Author : Keith Bonin
language : en
Publisher: World Scientific
Release Date : 1997-10-31

Electric Dipole Polarizabilities Of Atoms Molecules And Clusters written by Keith Bonin and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-10-31 with Science categories.


This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters.



Atom Molecule And Cluster Beams Ii


Atom Molecule And Cluster Beams Ii
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Author : Hans Pauly
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17

Atom Molecule And Cluster Beams Ii written by Hans Pauly 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 2013-04-17 with Science categories.


This book completes the physical foundations and experimental techniques described in volume 1 with an updated review of the accessory equipment indispensable in molecular beam experiments. It extends the subject to cluster beams and beams of hyperthermal and subthermal energies.



Many Body Theory Of Atomic Structure And Photoionization


Many Body Theory Of Atomic Structure And Photoionization
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Author : Tu-nan Chang
language : en
Publisher: World Scientific
Release Date : 1993-10-31

Many Body Theory Of Atomic Structure And Photoionization written by Tu-nan Chang and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-10-31 with Science categories.


Detailed discussions on many of the recent advances in the many-body theory of atomic structure are presented by the leading experts around the world on their respective specialized approaches. Emphasis is given to the photoionization dominated by the resonance structures, which reveals the effect of the multi-electron interaction in atomic transitions involving highly correlated atomic systems. Recent experimental developments, stimulated by the more advanced applications of intense lasers and short wavelength synchrotron radiation, are also reviewed. This book brings together a comprehensive theoretical and experimental survey of the current understanding of the basic physical processes involved in atomic processes.



Photoionization And Photodetachment


Photoionization And Photodetachment
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Author : Cheuk-Yiu Ng
language : en
Publisher: World Scientific
Release Date : 2000

Photoionization And Photodetachment written by Cheuk-Yiu Ng and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.


Owing to the advances of vacuum ultraviolet and ultrafast lasers and third generation synchrotron sources, the research on photoionization, photoelectrons, and photodetachment has gained much vitality in recent years. These new light sources, together with ingenious experimental techniques, such as the coincidence imaging, molecular beam, pulsed field ionization photoelectron, mass-analyzed threshold ion, and pulsed field ion pair schemes, have allowed spectroscopic, dynamic, and energetic studies of gaseous species to a new level of detail and accuracy. Profitable applications of these methods to liquids are emerging.This invaluable two-volume review consists of twenty-two chapters, focusing on recent developments in photoionization and photodetachment studies of atoms; molecules, transient species, clusters, and liquids.