Quantal Density Functional Theory II Approximation Methods and Appli
This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the
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Quantal Density Functional Theory II Approximation Methods and Applications
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Quantal Density Functional Theory II
Viraht Sahni
Quantal Density Functional Theory II Approximation Methods and Applications
With 115 Figures
123
Professor Dr. Viraht Sahni Brooklyn College and the Graduate School of the City University of New York 2900 Bedford Avenue Brooklyn, NY 11210, USA E-mail: [email protected]
ISBN 978-3-540-92228-5 DOI 10.1007/978-3-540-92229-2
e-ISBN 978-3-540-92229-2
Springer Heidelberg Dordrecht London New york Library of Congress Control Number: 2009060243 © Springer-Verlag Berlin Heidelberg 2010 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilm or in any other way, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer. Violations are liable to prosecution under the German Copyright Law. The use of general descriptive names, registered names, trademarks, 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. Cover design: eStudio Calamar Steinen Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
“The best thing for being sad”, replied Merlyn. . . “is to learn something. That is the only thing that never fails. You may grow old and trembling in your anatomies, you may lie awake at night listening to the disorder of your veins, you may miss your only love, you may see the world around you devastated by evil lunatics, or know your honor trampled in the sewers of baser minds. There is only one thing for it then – to learn.” – Merlyn, advising the young Arthur from The Once and Future King by T.H. White.
To my wife, Catherine, the love of my life
Preface
In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However, after working on the book for about five years, I realized that the goal was too ambitious, and that I would be writing for another five years for it to be achieved. Fortunately, there was a natural break in the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the first on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approxim
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