Introduction To Relativistic Quantum Chemistry
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Introduction to Relativistic Quantum Chemistry
Author: Kenneth G. Dyall
language: en
Publisher: Oxford University Press
Release Date: 2007-04-19
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 Chemistry
"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 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." --Book Jacket.
Introduction to Relativistic Statistical Mechanics
This is one of the very few books focusing on relativistic statistical mechanics, and is written by a leading expert in this special field. It started from the notion of relativistic kinetic theory, half a century ago, exploding into relativistic statistical mechanics. This will interest specialists of various fields, especially the (classical and quantum) plasma physics. However, quantum physics ? to which a major part is devoted ? will be of more interest since, not only it applies to quantum plasma physics, but also to nuclear matter and to strong magnetic field, cosmology, etc. Although the domain of gauge theory is not covered in this book, the topic is not completely forgotten, in particular in the domain of plasma physics. This book is particularly readable for graduate students and a fortiori to young researchers for whom it offers methods and also appropriate schemes to deal with the current problems encountered in astrophysics, in strong magnetic, in nuclear or even in high energy physics.