Handbook of Relativistic Quantum Chemistry

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Publisher : Springer
ISBN 13 : 9783642407659
Total Pages : 0 pages
Book Rating : 4.4/5 (76 download)

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Book Synopsis Handbook of Relativistic Quantum Chemistry by : Wenjian Liu

Download or read book Handbook of Relativistic Quantum Chemistry written by Wenjian Liu and published by Springer. This book was released on 2016-06-15 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.

Introduction to Relativistic Quantum Chemistry

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Publisher : Oxford University Press
ISBN 13 : 0190286377
Total Pages : 544 pages
Book Rating : 4.1/5 (92 download)

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Book Synopsis Introduction to Relativistic Quantum Chemistry by : Kenneth G. Dyall

Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.

Relativistic Methods for Chemists

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Publisher : Springer Science & Business Media
ISBN 13 : 1402099754
Total Pages : 622 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Relativistic Methods for Chemists by : Maria Barysz

Download or read book Relativistic Methods for Chemists written by Maria Barysz and published by Springer Science & Business Media. This book was released on 2010-04-15 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

Relativistic Quantum Chemistry

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Publisher : John Wiley & Sons
ISBN 13 : 3527627499
Total Pages : 692 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.

Relativistic Quantum Mechanics

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Publisher : Springer Science & Business Media
ISBN 13 : 366205275X
Total Pages : 244 pages
Book Rating : 4.6/5 (62 download)

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Book Synopsis Relativistic Quantum Mechanics by : Hartmut Pilkuhn

Download or read book Relativistic Quantum Mechanics written by Hartmut Pilkuhn and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, quantum mechanics is developed from the outset on a relativistic basis, using the superposition principle, Lorentz invariance and gauge invariance. Nonrelativistic quantum mechanics appears as a special case, and classical relativistic mechanics as another one. These special cases are important for giving plausible names to operators, for example "orbital angular momentum", "spin" or "magnetic moment". A subject which is treated for the first time in this book is the theory of binaries in terms of differential equations which have the mathematical structure of the corresponding one-body equations (Klein--Gordon for two spin- less particles, Dirac for two spinor particles).

Advanced Molecular Quantum Mechanics

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Publisher : Springer Science & Business Media
ISBN 13 : 9400956886
Total Pages : 251 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Advanced Molecular Quantum Mechanics by : R. Moss

Download or read book Advanced Molecular Quantum Mechanics written by R. Moss and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.

Handbook of Computational Quantum Chemistry

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Publisher : Courier Corporation
ISBN 13 : 0486443078
Total Pages : 852 pages
Book Rating : 4.4/5 (864 download)

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Book Synopsis Handbook of Computational Quantum Chemistry by : David B. Cook

Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Relativistic Quantum Theory of Atoms and Molecules

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Publisher : Springer Science & Business Media
ISBN 13 : 0387350691
Total Pages : 813 pages
Book Rating : 4.3/5 (873 download)

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Book Synopsis Relativistic Quantum Theory of Atoms and Molecules by : Ian P Grant

Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007-04-15 with total page 813 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.

Relativistic Effects in Chemistry, Set

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Publisher : Wiley-Interscience
ISBN 13 : 9780471181842
Total Pages : 0 pages
Book Rating : 4.1/5 (818 download)

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Book Synopsis Relativistic Effects in Chemistry, Set by : Krishnan Balasubramanian

Download or read book Relativistic Effects in Chemistry, Set written by Krishnan Balasubramanian and published by Wiley-Interscience. This book was released on 1997-05-28 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, comprehensive reference for relativistic quantum chemistry Relativistic Effects in Chemistry is a comprehensive reference, and the only book to provide comprehensive computational results of all covered species. Covering all aspects of relativistic quantum chemistry, this set is split into two volumes for ease of use: Part A describes basic theory and techniques used to study the relativistic effects of chemical bonding and spectroscopic properties of molecules containing both main group and transition metal atoms; Part B describes very heavy atoms, and provides results of computations on clusters, halides, hydrides, chalconides, lanthanides, and actinides, including metals in fullerene cages.

Relativistic Quantum Mechanics. Wave Equations

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Publisher : Springer Science & Business Media
ISBN 13 : 9783540674573
Total Pages : 458 pages
Book Rating : 4.6/5 (745 download)

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Book Synopsis Relativistic Quantum Mechanics. Wave Equations by : Walter Greiner

Download or read book Relativistic Quantum Mechanics. Wave Equations written by Walter Greiner and published by Springer Science & Business Media. This book was released on 2000-06-15 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This revised and up to date classic reference lays the foundation for subsequent studies in advanced quantum mechanics and field theory, offering problems and solutions to guide readers through Greiner's lecture texts. Includes 87 worked examples and exercises. 443 p.

Recent Advances in Relativistic Molecular Theory

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Publisher : World Scientific
ISBN 13 : 9812387099
Total Pages : 343 pages
Book Rating : 4.8/5 (123 download)

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Book Synopsis Recent Advances in Relativistic Molecular Theory by : Kimihiko Hirao

Download or read book Recent Advances in Relativistic Molecular Theory written by Kimihiko Hirao and published by World Scientific. This book was released on 2004 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schr”dinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20?25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

Relativistic Quantum Mechanics And Quantum Fields: Second Edition For The 21st Century

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Publisher : World Scientific Publishing Company
ISBN 13 : 9813270047
Total Pages : 494 pages
Book Rating : 4.8/5 (132 download)

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Book Synopsis Relativistic Quantum Mechanics And Quantum Fields: Second Edition For The 21st Century by : Pauchy W-y Hwang

Download or read book Relativistic Quantum Mechanics And Quantum Fields: Second Edition For The 21st Century written by Pauchy W-y Hwang and published by World Scientific Publishing Company. This book was released on 2018-04-26 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt: This present edition of the book follows the generally pedagogic style of Quantum Mechanics. The scope ranges from relativistic quantum mechanics to an introduction to quantum field theory with quantum electrodynamics as the basic example and ends with an exposition of important issues related to the standard model. The book presents the subject in basic and easy-to-grasp notions which will enhance the purpose of this book as a useful textbook in the area of relativistic quantum mechanics and quantum electrodynamics.

Quantum Chemistry

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Publisher : Springer Science & Business Media
ISBN 13 : 1461541891
Total Pages : 381 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis Quantum Chemistry by : Tamás Veszprémi

Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `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.

Relativistic Quantum Mechanics

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Publisher : Springer
ISBN 13 : 9401772614
Total Pages : 214 pages
Book Rating : 4.4/5 (17 download)

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Book Synopsis Relativistic Quantum Mechanics by : Lawrence P. Horwitz

Download or read book Relativistic Quantum Mechanics written by Lawrence P. Horwitz and published by Springer. This book was released on 2015-08-04 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semi group evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. The full gauge invariance of the Stueckelberg-Schroedinger equation results in a 5D generalization of the usual gauge theories. A description of this structure and some of its consequences for both Abelian and non-Abelian fields are discussed. A review of the basic foundations of relativistic classical and quantum statistical mechanics is also given. The Bekenstein-Sanders construction for imbedding Milgrom's theory of modified spacetime structure into general relativity as an alternative to dark matter is also studied.

Handbook of Molecular Physics and Quantum Chemistry, 3 Volume Set

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Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 824 pages
Book Rating : 4.:/5 ( download)

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Book Synopsis Handbook of Molecular Physics and Quantum Chemistry, 3 Volume Set by : Stephen Wilson

Download or read book Handbook of Molecular Physics and Quantum Chemistry, 3 Volume Set written by Stephen Wilson and published by John Wiley & Sons. This book was released on 2003-03-07 with total page 824 pages. Available in PDF, EPUB and Kindle. Book excerpt: Published in three volumes, this comprehensive reference work brings together in a single source for the first time, a detailed presentation of the most important theoretical concepts and methods for the study of molecules and molecular systems. The logical format of the Handbook allows the reader to progress from the foundations of the field to the most important and exciting areas of current research. Edited and written by an outstanding international team, and containing over 100 articles written by more than 50 contributors, it will be invaluable for both the expert researcher and the graduate student or postdoctoral worker active in any of the broad range of fields where these concepts and methods are important. Comprises three themed volumes: * Fundamentals * Molecular Electronic Structure * Molecules in the Physico-Chemical Environment: Spectroscopy, Dynamics and Bulk Properties * Presents detailed articles covering the key topics, presented in a didactic manner * Focuses both on theory and the relation of experiment to theory Volume 1, Fundamentals presents the foundations of molecular physics and quantum chemistry. It consists of 7 parts arranged as follows:- Part 1 Introduction Part 2 Elements of Quantum Mechanics Part 3 Orbital Models for Atomic, Molecular and Crystal Structure Part 4 Symmetry Groups and Molecular Structure Part 5 Second Quantization and Many-Body Methods Part 6 Approximate Separation of Electronic and Nuclear Motion Part 7 Quantum Electrodynamics of Atoms and Molecules The central problem of molecular physics and quantum chemistry is the description of atomic and molecular electronic structure. The development of appropriate models for the description of the effects of electron correlation and of relativity are key components of the analysis. Volume 2, Molecular Electronic Structure, addresses these topics, and consists of 7 parts arranged as follows: Part 1 Approximation methods Part 2 Orbital Models and Generalized Product Functions Part 3 Electron correlation Part 4 Relativistic molecular electronic structure Part 5 Electronic structure of large molecules Part 6 Computational quantum chemistry Part 7 Visualization and interpretation of molecular electronic structure In reality no molecular system exists in isolation. Molecules interact with other atoms and molecules, and with their environment. Volume 3, Molecules in the Physico-Chemical Environment - Spectroscopy, Dynamics and Bulk Properties, consists of 7 parts arranged as follows:- Part 1 Response theory and propagator methods Part 2 Interactions between molecules Part 3 Molecules in different environments Part 4 Molecular Electronic spectra Part 5 Atomic Spectroscopy and Molecular Vibration-Rotation Spectroscopy Part 6 Molecular dynamics and dynamical processes Part 7 Bulk properties

Relativistic Quantum Mechanics

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Publisher : Springer
ISBN 13 : 9781402086311
Total Pages : 0 pages
Book Rating : 4.0/5 (863 download)

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Book Synopsis Relativistic Quantum Mechanics by : Hartmut M. Pilkuhn

Download or read book Relativistic Quantum Mechanics written by Hartmut M. Pilkuhn and published by Springer. This book was released on 2009-03 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unlike most introductory and advanced books on quantum mechanics, this book covers a large number of applications of quantum mechanics including their relativistic generalization and even quantum chemistry. It thereby closes a gap between books of quantum mechanics and quantum field theory. Starting with quantum mechanics, the book then treats the equations of relativistic quantum mechanics with emphasis on Dirac's equation, followed by a discussion of spin to finally arrive at quantum field theory. The relativistic equations are used as a starting point to explain all the small corrections to quantum mechanics leading to measurable effects. The chapters on scattering and bound states convey a deep understanding of the field. Hyperfine shifts and dispersive effects like the Lambshift are treated in a comprehensible manner. The beautiful symmetries on which the particle classifications are based are discussed in subsequent sections. The appendices illustrate technical difficulties encountered in calculations. In the third edition of this successful text, published posthumously, many sections have been revised and widely extended. In particular the discussion of Hyperfine shifts, radiation, dispersive effects, quarks have been thoroughly revisited and split up into three chapters. Sections on Kramer's equation and on electroweak interactions have been added. The book will be of interest to researchers and graduate students in quantum mechanics and quantum field theory.

Relativistic Quantum Physics

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Publisher : Cambridge University Press
ISBN 13 : 1139504320
Total Pages : 311 pages
Book Rating : 4.1/5 (395 download)

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Book Synopsis Relativistic Quantum Physics by : Tommy Ohlsson

Download or read book Relativistic Quantum Physics written by Tommy Ohlsson and published by Cambridge University Press. This book was released on 2011-09-22 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum physics and special relativity theory were two of the greatest breakthroughs in physics during the twentieth century and contributed to paradigm shifts in physics. This book combines these two discoveries to provide a complete description of the fundamentals of relativistic quantum physics, guiding the reader effortlessly from relativistic quantum mechanics to basic quantum field theory. The book gives a thorough and detailed treatment of the subject, beginning with the classification of particles, the Klein–Gordon equation and the Dirac equation. It then moves on to the canonical quantization procedure of the Klein–Gordon, Dirac and electromagnetic fields. Classical Yang–Mills theory, the LSZ formalism, perturbation theory, elementary processes in QED are introduced, and regularization, renormalization and radiative corrections are explored. With exercises scattered through the text and problems at the end of most chapters, the book is ideal for advanced undergraduate and graduate students in theoretical physics.