<p><p>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 t
Recent Progress in Coupled Cluster Methods: Theory and Applications
✍ Scribed by Prof. Dr. Petr Č á rsky, Prof. Josef Paldus, Dr. Jiř í Pittner (auth.)
- Publisher
- Springer Netherlands
- Year
- 2010
- Tongue
- English
- Leaves
- 672
- Series
- Challenges and Advances in Computational Chemistry and Physics 11
- Edition
- 1
- Category
- Library
No coin nor oath required. For personal study only.
✦ Synopsis
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.
✦ Table of Contents
Front Matter....Pages i-xxi
The Yearn to be Hermitian....Pages 1-36
Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules....Pages 37-55
Development And Applications Of Non-Perturbative Approximants To The State-Specific Multi-Reference Coupled Cluster Theory: The Two Distinct Variants....Pages 57-77
Development Of Sac-Ci General- R Method For Theoretical Fine Spectroscopy....Pages 79-112
Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach....Pages 113-144
Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications....Pages 145-174
A Possibility For a Multi-Reference Coupled-Cluster: The MrexpT Ansatz....Pages 175-190
Eclectic Electron-Correlation Methods....Pages 191-217
Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference....Pages 219-249
Multireference R12 Coupled Cluster Theory....Pages 251-266
Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions....Pages 267-298
Unconventional Aspects of Coupled-Cluster Theory....Pages 299-356
Coupled Clusters and Quantum Electrodynamics....Pages 357-374
On Some Aspects of Fock-Space Multi-Reference Coupled-Cluster Singles and Doubles Energies and Optical Properties....Pages 375-393
Intermediate Hamiltonian Formulations of the Fock-Space Coupled-Cluster Method: Details, Comparisons, Examples....Pages 395-428
Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules....Pages 429-454
Multireference Coupled-Cluster Methods: Recent Developments....Pages 455-489
Vibrational Coupled Cluster Theory....Pages 491-512
On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes....Pages 513-534
Explicitly Correlated Coupled-Cluster Theory....Pages 535-572
Efficient Explicitly Correlated Coupled-Cluster Approximations....Pages 573-619
Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems....Pages 621-648
Back Matter....Pages 649-657
✦ Subjects
Theoretical and Computational Chemistry
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