© 2011

Linear-Scaling Techniques in Computational Chemistry and Physics

Methods and Applications

  • Robert Zalesny
  • Manthos G. Papadopoulos
  • Paul G. Mezey
  • Jerzy Leszczynski

Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 13)

Table of contents

  1. Front Matter
    Pages i-xix
  2. Takeshi Nagata, Dmitri G. Fedorov, Kazuo Kitaura
    Pages 17-64
  3. Péter R. Surján, Ágnes Szabados
    Pages 83-95
  4. Zsolt Szekeres, Paul G. Mezey
    Pages 147-156
  5. Simon M. Eckard, Andrea Frank, Ionut Onila, Thomas E. Exner
    Pages 157-173
  6. Anuja P. Rahalkar, Sachin D. Yeole, V. Ganesh, Shridhar R. Gadre
    Pages 199-225
  7. Francesco Aquilante, Linus Boman, Jonas Boström, Henrik Koch, Roland Lindh, Alfredo Sánchez de Merás et al.
    Pages 301-343
  8. Tatiana Korona, Daniel Kats, Martin Schütz, Thomas B. Adler, Yu Liu, Hans-Joachim Werner
    Pages 345-407
  9. Back Matter
    Pages 507-513

About this book


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 development and application of methods, which provide satisfactory answers at a manageable computational cost.

An important variety of computational techniques for large systems are represented by the linear-scaling techniques, that is, by methods where the computational cost scales linearly with the size of the system. This monograph is a collection of chapters, which report the state-of-the-art developments and applications of many important classes of linear-scaling methods.

Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications serves as a handbook for theoreticians who are involved in the development of new and efficient computational methods as well as for scientists who use the tools of computational chemistry and physics in their research


CONQUEST O(N) SIESTA ab initio methods heavy atoms

Editors and affiliations

  • Robert Zalesny
    • 1
  • Manthos G. Papadopoulos
    • 2
  • Paul G. Mezey
    • 3
  • Jerzy Leszczynski
    • 4
  1. 1.Inst. Physical & Theoretical ChemistryWroclaw University of TechnologyWarszawaPoland
  2. 2.Institute of Organic &, Pharmaceutical ChemistryNational Hellenic Research FoundationAthensGreece
  3. 3.Dept. ChemistryUniversity of SaskatchewanSaskatoonCanada
  4. 4.Jackson State UniversityJacksonUSA

About the editors

R. Zalesny is a member of the Molecular Modelling and Quantum Chemistry Group at the Wroclaw University of Technology, Poland.

M. Papadopoulos is a Research Director at the Institute of Organic and Pharmaceutical Chemistry, Greece.

P. Mezey is the Director of Scientific Modeling and Simulation Laboratory, Memorial University of Newfoundland, Canada.

J. Leszczynski is the Director of Nanotoxicity Center at JSU, USA.

Bibliographic information

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