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Relativistic Quantum Chemistry

2009-05-13 Science
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Release : 2009-05-13
Genre : Science
Kind : eBook
Book Rating : 499/5 ( reviews)

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Book Synopsis Relativistic Quantum Chemistry by : Markus Reiher

Download or read book Relativistic Quantum Chemistry written by Markus Reiher. This book was released on 2009-05-13. 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.

Introduction to Relativistic Quantum Chemistry

2007-04-19 Science
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Release : 2007-04-19
Genre : Science
Kind : eBook
Book Rating : 377/5 ( reviews)

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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. This book was released on 2007-04-19. 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 Quantum Mechanics. Wave Equations

2013-03-09 Science
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Release : 2013-03-09
Genre : Science
Kind : eBook
Book Rating : 754/5 ( reviews)

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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. This book was released on 2013-03-09. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic Quantum Mechanics. Wave Equations concentrates mainly on the wave equations for spin-0 and spin-1/2 particles. Chapter 1 deals with the Klein-Gordon equation and its properties and applications. The chapters that follow introduce the Dirac equation, investigate its covariance properties and present various approaches to obtaining solutions. Numerous applications are discussed in detail, including the two-center Dirac equation, hole theory, CPT symmetry, Klein's paradox, and relativistic symmetry principles. Chapter 15 presents the relativistic wave equations for higher spin (Proca, Rarita-Schwinger, and Bargmann-Wigner). The extensive presentation of the mathematical tools and the 62 worked examples and problems make this a unique text for an advanced quantum mechanics course. This third edition has been slightly revised to bring the text up-to-date.

Handbook of Relativistic Quantum Chemistry

2016-06-15 Science
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Release : 2016-06-15
Genre : Science
Kind : eBook
Book Rating : 659/5 ( reviews)

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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. This book was released on 2016-06-15. 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.

Relativistic Quantum Mechanics

2013-06-29 Science
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Release : 2013-06-29
Genre : Science
Kind : eBook
Book Rating : 75X/5 ( reviews)

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Book Synopsis Relativistic Quantum Mechanics by : Hartmut Pilkuhn

Download or read book Relativistic Quantum Mechanics written by Hartmut Pilkuhn. This book was released on 2013-06-29. 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).

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