Recent Progress in Coupled Cluster Methods: Theory and Applications

ISBN-13: 9789400732759 / Angielski / Miękka / 2012 / 657 str.

Petr C. Rsky; Josef Paldus; Jir Pittner

Opis

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."

Spis treści

The Yearn to be Hermitian (Rodney J. Bartlett, Monika Musial, Victor Lotrich, and Tomasz Kus).- Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules (T. Daniel Crawford).- 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 and Debashis Mukherjee).- Development of SAC-CI general-R method for Theoretical Fine Spectroscopy (Masahiro Ehara and Hiroshi Nakatsuji).- Relativistic four-component multireference coupled cluster methods (Ephraim Eliav and Uzi Kaldor).- Block Correlated Coupled Cluster Theory with a Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism and Applications (Tao Fang, Jun Shen, and Shuhua Li).- A Possibility for a Multi-Reference Coupled-Cluster: the MRexpT Ansatz (Michael Hanrath).- Eclectic Electron-Correlation Methods (So Hirata, Toru Shiozaki, Edward F. Valeev, and Marcel Nooijen).- Electronic Excited States in the State–Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. (Vladimir V. Ivanov, Dmitry I. Lyakh and Ludwik Adamowicz).- Multireference R12 Coupled Cluster Theory. (Stanislav Kedžuch, Ondrej Demel, Jirí Pittner and Jozef Noga.- Coupled cluster treatment of intramonomer correlation effects in intermolecular interactions (Tatiana Korona).- Unconventional Aspects of Coupled-Cluster Theory (Werner Kutzelnigg).- Coupled clusters and quantum electrodynamics (Ingvar Lindgren, Sten Salomonson, and Daniel Hedendahl).- 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, and Sourav Pal).- Intermediate Hamiltonian formulations of the Fock-space coupled-clustermethod: details, comparisons, examples (Leszek Meissner and Monika Musial).- Coupled cluster calculations: OVOS as an alternative avenue towards treating still larger molecules (Pavel Neogrády, Michal Pitonák, Jaroslav Granatier and Miroslav Urban).- Multireference Coupled-Cluster Methods: Recent Developments (Josef Paldus, Jirí Pittner, and Petr Cársky).- Vibrational Coupled Cluster Theory (Peter Seidler and Ove Christiansen).- On the coupled-cluster equations. Stability analysis and nonstandard correction schemes (Péter R. Surján and Ágnes Szabados).- Explicitly correlated coupled-cluster theory (David P. Tew and Christof Hättig and Rafal A. Bachorz and Wim Klopper).- Efficient explicitly correlated coupled-cluster approximations (Hans-Joachim Werner, Thomas B. Adler, Gerald Knizia and Frederick R. Manby).- Instability in Chemical Bonds: UNO CASCC, Resonating UCC and Approximately Projected UCC Methods to Quasi-degenerate Electronic Systems. (Shusuke Yamanaka, Satomichi Nishihara, Kazuto Nakata, Yasushige Yonezawa, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Toshikazu Takada, Haruki Nakamura, and Kizashi Yamaguchi).

O autorze

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).

Blurb

The coupled cluster method represents one of the most successful and often used approaches to a quantum-theoretical determination of atomic, molecular, and solid state electronic structure and properties. These methods are relevant to a broad spectrum of disciplines ranging from astrophysics to pharmacology.

The knowledge of various chemical and physical properties (such as dipole or quadrupole moments, ionization potentials or electron affinities, excitation energies, polarizabilities and hyperpolarizabilities, potential energy and property surfaces, etc.) is essential for an understanding of many basic processes and, ultimately, for the development and design of practical devices and techniques based on such phenomena. The key to all such computations is the efficient and size-extensive handling of many-electron correlation effects, which represents a particularly strong aspect of coupled cluster methods.

Recent Progress in Coupled Cluster Methods provides an excellent overview of status quo and future trends in coupled cluster methodology which will enable both researchers and students to become acquainted with recent progress in this area of continuing intense activity. Each of the 22 chapters has been prepared by eminent practitioners in this field of endeavor and emphasizes the fundamental aspects as well as related methodology.

This volume provides a useful source of reference for both researchers in chemistry, molecular physics and molecular biology and practitioners working in these fields. It is also recommendable to people using related software packages.