Further Insights Derived Via Quantal Density Functional Theory
In this chapter we explain insights arrived at via Quantal density functional theory (Q-DFT) of two popular approximation schemes within the framework of local effective potential energy theory. The first of these is the local density approximation (LDA)
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Springer-Verlag Berlin Heidelberg GmbH
Physics and Astronomy springeronline.com
ONLINE LIBRARY
Viraht Sahni
Quantal Density Functional Theory With 46 Figures
,
Springer
Professor Viraht Sahni Department of Physics Brooklyn College and the Graduate School of the City University of New York 2900 Bedford Ave. Brooklyn, New York NY 11209, USA e-mail: [email protected]
Library of Congress Cataloging-in-Publication Data: Sahni, Viraht, 1944- . Quantal density functional theoryl Viraht Sahni. p. cm. Includes bibliographical references and index. ISBN 978-3-642-07419-6 ISBN 978-3-662-09624-6 (eBook) DOI 10.1007/978-3-662-09624-6 1. Wavefunction density functionals. 2. Quantum theory. I. Title. QC20.7.D43S35 2003 530.12-dc22 2003060243
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Originally published by Springer-Verlag Berlin Heidelberg New York in 2004Softcover reprint of the hardcover 1St edition 2004-
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. Typesetting: Data prepared by the author using a Springer TEX macro package Final layout: Le-TeX, Leipzig Cover design: design & production GmbH, Heidelberg Printed on acid-free paper
SPIN 10857213
57/3141lba
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In Memoriam My beloved mother and father, Hema and Harbans Lal
Preface
The idea underlying this book is to introduce the reader to a new local effective potential energy theory of electronic structure that I refer to as Quantal Density Functional Theory (Q-DFT). It is addressed to graduate students who have had a one year course on Quantum Mechanics, and to researchers in the field of electronic structure. It is pedagogical, with detailed proofs, and many figures to explain the physics. The theory is based on the first Hohenberg-Kohn theorem, and is distinct from Kohn-Sham density functional theory. No prior understanding of traditional density functional theory is required as the theorems of Hohenberg and Kohn, and Kohn-Sham theory, and their extension to time-dependent phenomenon are described. There are other excellent texts on traditional density functional theory, and as such I have kept the overlap with the material in these texts to a minimum. It is also possible via Q-DFT to provide a rigorous physical interpretatio
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