Many-Body Methods for Atoms, Molecules and Clusters
Many-Body Methods for Atoms, Molecules and Clusters

Author: Jochen Schirmer

Publisher: Springer

Published: 2018-11-02

Total Pages: 330

ISBN-13: 3319936026

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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

Author: Rajat Kumar Chaudhuri

Publisher: CRC Press

Published: 2017-02-17

Total Pages: 161

ISBN-13: 1315356333

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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

Author: George Maroulis

Publisher: Imperial College Press

Published: 2006

Total Pages: 694

ISBN-13: 1860948863

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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 in Chemistry and Physics
Many-Body Methods in Chemistry and Physics

Author: Isaiah Shavitt

Publisher: Cambridge University Press

Published: 2009-08-06

Total Pages: 547

ISBN-13: 052181832X

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This book describes the mathematical and diagrammatic techniques employed in the popular many-body methods to determine molecular structure, properties and interactions.

Electric-dipole Polarizabilities of Atoms, Molecules, and Clusters
Electric-dipole Polarizabilities of Atoms, Molecules, and Clusters

Author: Keith D. Bonin

Publisher: World Scientific

Published: 1997

Total Pages: 274

ISBN-13: 9789810224936

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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.

Many-Particle Spectroscopy of Atoms, Molecules, Clusters, and Surfaces
Many-Particle Spectroscopy of Atoms, Molecules, Clusters, and Surfaces

Author: J. Berakdar

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 500

ISBN-13: 1461513111

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Since the early days of modem physics spectroscopic techniques have been employed as a powerful tool to assess existing theoretical models and to uncover novel phenomena that promote the development of new concepts. Conventionally, the system to be probed is prepared in a well-defined state. Upon a controlled perturbation one measures then the spectrum of a single particle (electron, photon, etc.) emitted from the probe. The analysis of this single particle spectrum yields a wealth of important information on the properties of the system, such as optical and magnetic behaviour. Therefore, such analysis is nowadays a standard tool to investigate and characterize a variety of materials. However, it was clear at a very early stage that real physical compounds consist of many coupled particles that may be excited simultaneously in response to an external perturbation. Yet, the simultaneous (coincident) detection of two or more excited species proved to be a serious technical obstacle, in particular for extended electronic systems such as surfaces. In recent years, however, coincidence techniques have progressed so far as to image the multi-particle excitation spectrum in an impressive detail. Correspondingly, many-body theoretical concepts have been put forward to interpret the experimental findings and to direct future experimental research. This book gives a snapshot of the present status of multi-particle coincidence studies both from a theoretical and an experimental point of view. It also includes selected topical review articles that highlight the achievements and the power of coincident techniques.

Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability
Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability

Author: George Maroulis

Publisher: World Scientific

Published: 2006-07-31

Total Pages: 693

ISBN-13: 1908979747

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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./a

Chemical Reactivity
Chemical Reactivity

Author: Savaş Kaya

Publisher: Elsevier

Published: 2023-05-15

Total Pages: 608

ISBN-13: 0323906125

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The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. - Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field - Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry - Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

Integrated Science
Integrated Science

Author: Nima Rezaei

Publisher: Springer Nature

Published: 2021-06-16

Total Pages: 495

ISBN-13: 3030652734

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Integrated Science: Science without Borders” is the first volume of the INTEGRATED SCIENCE Book series, aiming to publish the results of the most updated ideas and reviews in transdisciplinary fields and to highlight the integration of discrete disciplines, including formal sciences, physical-chemical sciences and engineering, biological sciences, medical sciences, and social sciences. This volume primarily focuses on the research involving the integration of two or more academic fields offering an innovative, borderless view, which is one of the main focuses of the Universal Scientific Education and Research Network (USERN). The whole world is suffering from complex problems; these are borderless problems; thus, a borderless solution could merely solve such complex issues. Transdisciplinarity is a domain, that researchers work jointly, using a shared conceptual framework, drawing together disciplinary-specific theories, concepts, and approaches to address common problems. Lack of confidence, lack of expertise, complexities of healthcare, the confusing nature of healthcare environments, and lack of organization and standardization are the obstacles of successful scientific communication. Consequently, this book provides an overview of the essential elements of transdisciplinary studies and integrated science. The unique aspect of this book -privileging it from other books- is covering all aspects of science as harmonies of a single symphony.

Electric-dipole Polarizabilities Of Atoms, Molecules, And Clusters
Electric-dipole Polarizabilities Of Atoms, Molecules, And Clusters

Author: Keith Bonin

Publisher: World Scientific

Published: 1997-10-31

Total Pages: 269

ISBN-13: 9814499587

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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.