Propagators In Quantum Chemistry

Author : Jan Linderberg,Yngve Öhrn
Publisher : John Wiley & Sons
Page : 282 pages
File Size : 41,5 Mb
Release : 2004-03-26
Category : Science
ISBN : 0471662577

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Propagators in Quantum Chemistry by Jan Linderberg,Yngve Öhrn Pdf

The only authoritative reference source on the propagator concept, now thoroughly revised and updated Much has changed in the study of quantum and theoretical chemistry since the publication of the first edition of Propagators in Quantum Chemistry. Advances in computer power and software packages now make it possible to calculate molecular structure, properties, spectra, and reactivity with greater predictive power. Chemical processes, especially under conditions not readily available in the laboratory, can also be much more easily studied via theory and computations. In this environment, the concept of propagators (or Green's functions) is emerging as an increasingly useful tool in the study of atomic and molecular processes. Propagators in Quantum Chemistry, Second Edition presents the theory and basic approximations of propagators in a unified manner as it provides: * A thorough introduction to propagators, and how they can be used to study atomic and molecular properties and spectra * Updated examples and technical details of the use of the propagator concept in various common approximate treatments * Problems that provide the opportunity to work out further details and applications of the theory Propagators, which are still gaining acceptance as tools in theoretical chemistry, have a long-demonstrated power and success in a number of areas including condensed matter physics. Propagators in Quantum Chemistry clearly describes the unprecedented utility and value of propagators, and explores how and why they are becoming increasingly important to scientists and researchers across the scientific spectrum.

Author : Poul Joergensen
Publisher : Elsevier
Page : 185 pages
File Size : 47,6 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323141093

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Second Quantization-Based Methods in Quantum Chemistry by Poul Joergensen Pdf

Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules. Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green’s function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.

Author : S.M. Blinder
Publisher : Academic Press
Page : 436 pages
File Size : 53,7 Mb
Release : 2020-10-09
Category : Science
ISBN : 9780128223116

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Introduction to Quantum Mechanics by S.M. Blinder Pdf

Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers Presents additional problems and exercises to further support learning

Author : Willem H Dickhoff,Dimitri Van Neck
Publisher : World Scientific Publishing Company
Page : 852 pages
File Size : 44,7 Mb
Release : 2008-05-02
Category : Science
ISBN : 9789813101319

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Many-Body Theory Exposed! by Willem H Dickhoff,Dimitri Van Neck Pdf

This comprehensive textbook on the quantum mechanics of identical particles includes a wealth of valuable experimental data, in particular recent results from direct knockout reactions directly related to the single-particle propagator in many-body theory. The comparison with data is incorporated from the start, making the abstract concept of propagators vivid and accessible. Results of numerical calculations using propagators or Green's functions are also presented. The material has been thoroughly tested in the classroom and the introductory chapters provide a seamless connection with a one-year graduate course in quantum mechanics. While the majority of books on many-body theory deal with the subject from the viewpoint of condensed matter physics, this book emphasizes finite systems as well and should be of considerable interest to researchers in nuclear, atomic, and molecular physics. A unified treatment of many different many-body systems is presented using the approach of self-consistent Green's functions. The second edition contains an extensive presentation of finite temperature propagators and covers the technique to extract the self-energy from experimental data as developed in the dispersive optical model. The coverage proceeds systematically from elementary concepts, such as second quantization and mean-field properties, to a more advanced but self-contained presentation of the physics of atoms, molecules, nuclei, nuclear and neutron matter, electron gas, quantum liquids, atomic Bose–Einstein and fermion condensates, and pairing correlations in finite and infinite systems, including finite temperature.

Author : Anonim
Publisher : Academic Press
Page : 398 pages
File Size : 43,9 Mb
Release : 1992-01-08
Category : Science
ISBN : 9780080582474

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry

Author : Jochen Schirmer
Publisher : Springer
Page : 332 pages
File Size : 48,9 Mb
Release : 2018-11-02
Category : Science
ISBN : 9783319936024

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Many-Body Methods for Atoms, Molecules and Clusters by Jochen Schirmer Pdf

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.

Author : R. McWeeny,Brian T. Sutcliffe
Publisher : Unknown
Page : 318 pages
File Size : 55,5 Mb
Release : 1969
Category : Science
ISBN : MINN:31951000467159D

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Methods of Molecular Quantum Mechanics by R. McWeeny,Brian T. Sutcliffe Pdf

The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)

Author : Anonim
Publisher : Academic Press
Page : 401 pages
File Size : 51,6 Mb
Release : 2011-06-21
Category : Science
ISBN : 9780123860149

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments

Author : Anonim
Publisher : Elsevier
Page : 292 pages
File Size : 44,6 Mb
Release : 2017-08-24
Category : Science
ISBN : 9780444639448

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Annual Reports in Computational Chemistry by Anonim Pdf

Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education and more Presents the latest in chemical education and applications in both academic and industrial settings

Author : Robert Mills
Publisher : CRC Press
Page : 150 pages
File Size : 41,7 Mb
Release : 1969
Category : Science
ISBN : 0677020406

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Propagators for Many-particle Systems by Robert Mills Pdf

Author : Jean-Marie André
Publisher : Presses universitaires de Namur
Page : 262 pages
File Size : 48,7 Mb
Release : 1997
Category : Science
ISBN : 2870372493

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Exploring Aspects of Computational Chemistry by Jean-Marie André Pdf

Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...

Author : Leticia González,Roland Lindh
Publisher : John Wiley & Sons
Page : 52 pages
File Size : 50,9 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 : Attila Szabo,Neil S. Ostlund
Publisher : Courier Corporation
Page : 484 pages
File Size : 48,9 Mb
Release : 1996-07-02
Category : Science
ISBN : 9780486691862

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Modern Quantum Chemistry by Attila Szabo,Neil S. Ostlund Pdf

This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Author : Jean-Louis Calais,Eugene S. Kryachko
Publisher : Springer Science & Business Media
Page : 562 pages
File Size : 43,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401155724

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Conceptual Perspectives in Quantum Chemistry by Jean-Louis Calais,Eugene S. Kryachko Pdf

The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by large, computationists. But first and foremost, we, quantum chemists; are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.

Author : K. P. Lawley
Publisher : John Wiley & Sons
Page : 600 pages
File Size : 43,8 Mb
Release : 2009-09-08
Category : Science
ISBN : 9780470143384

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Ab Initio Methods in Quantum Chemistry, Volume 69, Part 2 by K. P. Lawley Pdf

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.