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Recent Progress in Coupled Cluster Methods

Theory and Applications

  • Book
  • © 2010

Overview

Editors:
  1. Petr Cársky

    1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

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    You can also search for this editor in PubMed   Google Scholar

  2. Josef Paldus

    1. Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Canada

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    You can also search for this editor in PubMed   Google Scholar

  3. Jirí Pittner

    1. ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

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    You can also search for this editor in PubMed   Google Scholar

  • A powerful reference for those researchers who actively participate in the development of quantum chemical computational methods
  • Provides a rigorous and yet accessible treatment of CCT to all types of users of quantum chemical software of computational chemistry and physics, material science, nanotechnology, and drug design

Part of the book series: Challenges and Advances in Computational Chemistry and Physics (COCH, volume 11)

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Table of contents (22 chapters)

  1. Front Matter

    Pages i-xxi
    Download chapter PDF

  2. The Yearn to be Hermitian

    • Rodney J. Bartlett, Monika Musiał, Victor Lotrich, Tomasz Kuś
    Pages 1-36

  3. Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules

    • T. Daniel Crawford
    Pages 37-55

  4. Development And Applications Of Non-Perturbative Approximants To The State-Specific Multi-Reference Coupled Cluster Theory: The Two Distinct Variants

    • Sanghamitra Das, Shubhrodeep Pathak, Rahul Maitra, Debashis Mukherjee
    Pages 57-77

  5. Development Of Sac-Ci General-R Method For Theoretical Fine Spectroscopy

    • Masahiro Ehara, Hiroshi Nakatsuji
    Pages 79-112

  6. Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach

    • Ephraim Eliav, Uzi Kaldor
    Pages 113-144

  7. Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications

    • Tao Fang, Jun Shen, Shuhua Li
    Pages 145-174

  8. A Possibility For a Multi-Reference Coupled-Cluster: The MrexpT Ansatz

    • Michael Hanrath
    Pages 175-190

  9. Eclectic Electron-Correlation Methods

    • So Hirata, Toru Shiozaki, Edward F. Valeev, Marcel Nooijen
    Pages 191-217

  10. Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

    • Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz
    Pages 219-249

  11. Multireference R12 Coupled Cluster Theory

    • Stanislav Kedžuch, Ondřej Demel, Jiří Pittner, Jozef Noga
    Pages 251-266

  12. Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions

    • Tatiana Korona
    Pages 267-298

  13. Unconventional Aspects of Coupled-Cluster Theory

    • Werner Kutzelnigg
    Pages 299-356

  14. Coupled Clusters and Quantum Electrodynamics

    • Ingvar Lindgren, Sten Salomonson, Daniel Hedendahl
    Pages 357-374

  15. On Some Aspects of Fock-Space Multi-Reference Coupled-Cluster Singles and Doubles Energies and Optical Properties

    • Prashant Uday Manohar, Kodagenahalli R. Shamasundar, Arijit Bag, Nayana Vaval, Sourav Pal
    Pages 375-393

  16. Intermediate Hamiltonian Formulations of the Fock-Space Coupled-Cluster Method: Details, Comparisons, Examples

    • Leszek Meissner, Monika Musiał
    Pages 395-428

  17. Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules

    • Pavel Neogrády, Michal Pitoňák, Jaroslav Granatier, Miroslav Urban
    Pages 429-454

  18. Multireference Coupled-Cluster Methods: Recent Developments

    • Josef Paldus, Jiří Pittner, Petr Čársky
    Pages 455-489

  19. Vibrational Coupled Cluster Theory

    • Peter Seidler, Ove Christiansen
    Pages 491-512

  20. On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes

    • Péter R. Surján, Ágnes Szabados
    Pages 513-534
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Keywords

About this book

I feel very honored that I have been asked to write a Foreword to this book. The subject of the book – “Coupled cluster theory” – has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today’s standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.

Editors and Affiliations

  • ASCR Praha J. Heyrovsky Inst. Physical Chemistry, Praha 8, Czech Republic

    Petr Cársky, Jirí Pittner

  • Dept. Applied Mathematics, University of Waterloo Fac. Mathematics, Waterloo, Canada

    Josef Paldus

About the editors

P. Cársky is a Senior Scientist at the Heyrovský Institute and external professor at the Charles University

J. Paldus is a Distinguished Professor Emeritus at the University of Waterloo, Canada

J. Pittner is the Head of the Department of Theoretical Chemistry at the Heyrovský Institute

P. Cársky was a coauthor of the following books:

R. Zahradník, P. Cársky: Organic Quantum Chemistry Problems. Plenum Press, New York 1973, 222 p.

New editions:

Hirokawa Publishing Company, Tokyo, 1979 (in Japanese), SNTL, Praha 1978 (in Czech).

R. Zahradník, P. Cársky: Sbírka úloh z aplikací kvantové chemie. Statní pedagogické nakladatelství, Praha 1967, 174 p (in Czech).

P. Hobza, P. Cársky, J. Pancír, R. Zahradník: Výklad k programum pro kvantove chemické výpocty. Státní pedagogické nakladatelství, Praha 1972, 140 p (in Czech).

P. Cársky, J. Pancír, R. Zahradník: Molekulové orbitaly v chemii. Academia, Praha 1974, 140 p (in Czech).

P. Cársky, M. Urban: Ab Initio Calculations. Methods and Applications in Chemistry. Lecture Notes in Chemistry, Vol. 18. Springer-Verlag, Berlin 1980, 247 p.

Czech edition: Ab initio výpocty v chemii. SNTL, Praha 1985, 279 p. J. Paldus contributed numerous Chapters to various monographs and is currently on several Editorial Boards (in particular for a book series "Advances in Quantum Chemistry" published by Academic Press).

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