Linear-Scaling Techniques in Computational Chemistry and Physics Met
Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields. The ever-increasing size of the systems one wants to study leads to the developm
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CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 13
Series Editor:
JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A.
For further volumes: http://www.springer.com/series/6918
Linear-Scaling Techniques in Computational Chemistry and Physics Methods and Applications
Edited by
Robert Zale´sny Wrocław University of Technology, Wrocław, Poland
Manthos G. Papadopoulos National Hellenic Research Foundation, Athens, Greece
Paul G. Mezey Memorial University of Newfoundland, St. John’s, NL, Canada and
Jerzy Leszczynski Jackson State University, Jackson, MS, USA
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Editors Dr. Robert Zale´sny Institute of Physical and Theoretical Chemistry Wrocław University of Technology Wyb. Wyspia´nskiego 27, 50-370 Wrocław Poland [email protected]
Prof. Manthos G. Papadopoulos Institute of Organic and Pharmaceutical Chemistry National Hellenic Research Foundation 48 Vas. Constantinou Ave. Athens 116 35 Greece [email protected]
Prof. Dr. Paul G. Mezey Department of Chemistry and Department of Physics and Physical Oceanography Memorial University of Newfoundland 283 Prince Philip Drive St. John’s, NL, A1B 3X7 Canada [email protected]
Prof. Jerzy Leszczynski Department of Chemistry Jackson State University P.O. Box 17910 1400 Lynch Street Jackson, MS 39217 USA [email protected]
ISBN 978-90-481-2852-5 e-ISBN 978-90-481-2853-2 DOI 10.1007/978-90-481-2853-2 Springer Dordrecht Heidelberg London New York Library of Congress Control Number: 2011922660 © Springer Science+Business Media B.V. 2011 No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the Publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
PREFACE
Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields (e.g. computations of molecular structure, properties, the design of pharmaceutical drugs and novel materials, etc). In part as a result of this general trend, the size of the systems which can be studied has also increased, generating even further needs for size increases, since larger molecular systems show interesting phenomena, important in modern biochemistry, biotechnology, and nanotechnology. Thus, it is of great importance to apply and further develop computational methods which provide physically sound answers for large molecules at a reasonable computational cost. An important variety of such approaches is represented by the linear scaling techniques, that is, by methods where the computational cost scales linearly with the size of the system [O(N)]. Over the years, satisfactory linear scaling
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