Theoretical and computational developments in modern density functional theory

614 Pages·2012·12.934 MB·English

by  Roy, Amlan K (eds.)

PHYSICS RESEARCH AND TECHNOLOGY

T C
HEORETICAL AND OMPUTATIONAL
D M D
EVELOPMENTS IN ODERN ENSITY
F T
UNCTIONAL HEORY

No part of this digital document may be reproduced, stored in a retrieval system or transmitted in any form or
by any means. The publisher has taken reasonable care in the preparation of this digital document, but makes no
expressed or implied warranty of any kind and assumes no responsibility for any errors or omissions. No
liability is assumed for incidental or consequential damages in connection with or arising out of information
contained herein. This digital document is sold with the clear understanding that the publisher is not engaged in
rendering legal, medical or any other professional services.
P R T
HYSICS ESEARCH AND ECHNOLOGY

Additional books in this series can be found on Nova’s website
under the Series tab.

Additional e-books in this series can be found on Nova’s website
under the e-book tab.
PHYSICS RESEARCH AND TECHNOLOGY

T C
HEORETICAL AND OMPUTATIONAL
D M D
EVELOPMENTS IN ODERN ENSITY
F T
UNCTIONAL HEORY

AMLAN K. ROY
EDITOR

New York
Copyright © 2012 by Nova Science Publishers, Inc.

All rights reserved. No part of this book may be reproduced, stored in a retrieval system or
transmitted in any form or by any means: electronic, electrostatic, magnetic, tape, mechanical
photocopying, recording or otherwise without the written permission of the Publisher.

For permission to use material from this book please contact us:
Telephone [phone]; Fax [phone]
Web Site: http://www.novapublishers.com

NOTICE TO THE READER

The Publisher has taken reasonable care in the preparation of this book, but makes no expressed or
implied warranty of any kind and assumes no responsibility for any errors or omissions. No
liability is assumed for incidental or consequential damages in connection with or arising out of
information contained in this book. The Publisher shall not be liable for any special,
consequential, or exemplary damages resulting, in whole or in part, from the readers’ use of, or
reliance upon, this material. Any parts of this book based on government reports are so indicated
and copyright is claimed for those parts to the extent applicable to compilations of such works.

Independent verification should be sought for any data, advice or recommendations contained in
this book. In addition, no responsibility is assumed by the publisher for any injury and/or damage
to persons or property arising from any methods, products, instructions, ideas or otherwise
contained in this publication.

This publication is designed to provide accurate and authoritative information with regard to the
subject matter covered herein. It is sold with the clear understanding that the Publisher is not
engaged in rendering legal or any other professional services. If legal or any other expert
assistance is required, the services of a competent person should be sought. FROM A
DECLARATION OF PARTICIPANTS JOINTLY ADOPTED BY A COMMITTEE OF THE
AMERICAN BAR ASSOCIATION AND A COMMITTEE OF PUBLISHERS.

Additional color graphics may be available in the e-book version of this book.

LIBRARY OF CONGRESS CATALOGING-IN-PUBLICATION DATA

Theoretical and computational developments in modern density functional theory / [edited by]
Amlan K. Roy.
p. cm.
Includes bibliographical references and index.
ISBN: (cid:28)(cid:26)(cid:27)(cid:16)(cid:20)(cid:16)(cid:25)(cid:20)(cid:28)(cid:23)(cid:21)(cid:16)(cid:26)(cid:26)(cid:27)(cid:16)(cid:24) (eBook)
1. Density functionals. 2. Functional analysis. I. Roy, Amlan.
QC20.7.D43T44 2011
515'.7--dc23
2011052310

Published by Nova Science Publishers, Inc. † New York
CONTENTS

Preface vii

Chapter 1 Density Functional Theory: From Fundamental Precepts 1
to Nonlocal Exchange- Correlation Functionals
Rogelio Cuevas-Saavedra and Paul W. Ayers

Chapter 2 Recent Progress towards Improved Exchange-Correlation 41
Density-Functionals
Pietro Cortona

Chapter 3 Constrained Optimized Effective Potential Approach 61
for Excited States
V. N. Glushkov and X. Assfeld

Chapter 4 Time Dependent Density Functional Theory of Core Electron 103
Excitations: From Implementation to Applications
Mauro Stener, Giovanna Fronzoni and Renato De Francesco

Chapter 5 Time Dependent Density Functional Theory Calculations 149
of Core Excited States
Nicholas A. Besley

Chapter 6 Density Functional Approach to Many-Electron Systems: 169
The Local-Scaling-Transformation Formulation
Eugene S. Kryachko

Chapter 7 Electron Density Scaling - An Extension to Multi-component 189
Density Functional Theory
Á. Nagy

Chapter 8 A Symmetry Preserving Kohn-Sham Theory 201
Andreas K. Theophilou

Chapter 9 Self-Interaction Correction in the Kohn-Sham Framework 211
T. Körzdörfer and S. Kümmel
vi Editors
Chapter 10 Hohenberg-Kohn, Kohn-Sham, and Quantal Density Functional 223
Theories in the Presence of a Magnetostatic Field
Xiao-Yin Pan and Viraht Sahni

Chapter 11 The Construction of Kinetic Energy Functionals 255
and the Linear Response Function
David García-Aldea and J. E. Alvarellos

Chapter 12 Variational Fitting in Auxiliary Density Functional Theory 281
Víctor Daniel Domínguez Soria, Patrizia Calaminici
and Andreas M. Köster

Chapter 13 Wavelets for Density-Functional Theory and Post-Density- 313
Functional-Theory Calculationss
Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese
and Thierry Deutsch

Chapter 14 Time-Dependent Density Functional Theoretical Methods 357
for Treatment of Many-Electron Molecular Systems
in Intense Laser Fields
Dmitry A. Telnov, John T. Heslar and Shih-I Chu

Chapter 15 A Hierarchical Approach for the Dynamics of Na Clusters 391
in Contact with an Ar Substrate
P. M. Dinh, J. Douady, F. Fehrer, B. Gervais, E. Giglio,
A. Ipatov, P. G. Reinhard and E. Suraud

Chapter 16 Atoms and Molecules in Strong Magnetic Fields 425
M. Sadhukhan and B. M. Deb

Chapter 17 Chemical Reactivity and Biological Activity Criteria from DFT 449
Parabolic Dependency E=E(N)
Mihai V. Putz

Chapter 18 Effect of a Uniform Electric Field on Atomic 485
and Molecular Systems
Santanu Sengupta, Munmun Khatua
and Pratim Kumar Chattaraj

Chapter 19 A Quantum Potential Based Density Functional Treatment 505
of the Quantum Signature aof Classical Nonintegrability
Arup Banerjee, Aparna Chakrabarti, C. Kamal
and Tapan K. Ghanty

Chapter 20 Properties of Nanomaterials from First Principles Study 527
Arup Banerjee, Aparna Chakrabarti, C. Kamal
and Tapan K. Ghanty
Preface vii
Chapter 21 The Role of Metastable Anions in the Computation 549
of the Acceptor Fukui Function
Nelly González-Rivas, Mariano Méndez and Andrés Cedillo

Chapter 22 Kinetic-Energy/Fisher-Information Indicators of Chemical Bonds 561
Roman F. Nalewajski, Piotr de Silva and Janusz Mrozek

Index 589