Density Functional Theory in Quantum Chemistry
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of
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Density Functional Theory in Quantum Chemistry
Density Functional Theory in Quantum Chemistry
Takao Tsuneda
Density Functional Theory in Quantum Chemistry
123
Takao Tsuneda University of Yamanashi Kofu, Japan
ISBN 978-4-431-54824-9 ISBN 978-4-431-54825-6 (eBook) DOI 10.1007/978-4-431-54825-6 Springer Tokyo Heidelberg New York Dordrecht London Library of Congress Control Number: 2014930332 © Springer Japan 2014 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher’s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
Preface
Density functional theory (DFT) was developed to calculate the electronic states of solids containing huge numbers of electrons. In the earliest years, DFT was, therefore, used only for calculations of band structure and other properties of solids. However, DFT began to be used in quantum chemistry calculations in the 1990s, and today it has become the predominant method, accounting for more than 80 % of all quantum chemistry calculations, after only two decades. Quantum chemistry is aimed mainly at chemical reactions and properties. Because chemical reactions are usually associated with electron transfers between much different electronic states, highly sophisticated methods are required, incorporating high-level electron correlations of well-balanced dynamical and nondynamical correlations (s
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