Recent Progress in Coupled Cluster Methods [electronic resource] : Theory and Applications /
Cársky, Petr.editor.
Paldus, Josef.editor.
Pittner, Jirí.editor.
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.
Description based upon print version of record.
Includes bibliographical references and index.
The Yearn to be Hermitian -- Reduced-Scaling Coupled-Cluster Theory for Response Properties of Large Molecules -- Development And Applications Of Non-Perturbative Approximants To The State-Specific Multi-Reference Coupled Cluster Theory: The Two Distinct Variants -- Development Of Sac-Ci General-R Method For Theoretical Fine Spectroscopy -- Relativistic Four-Component Multireference Coupled Cluster Methods: Towards A Covariant Approach -- Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications -- A Possibility For a Multi-Reference Coupled-Cluster: The MrexpT Ansatz -- Eclectic Electron-Correlation Methods -- Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference -- Multireference R12 Coupled Cluster Theory -- Coupled Cluster Treatment Of Intramonomer Correlation Effects In Intermolecular Interactions -- Unconventional Aspects of Coupled-Cluster Theory -- Coupled Clusters and Quantum Electrodynamics -- On Some Aspects of Fock-Space Multi-Reference Coupled-Cluster Singles and Doubles Energies and Optical Properties -- Intermediate Hamiltonian Formulations of the Fock-Space Coupled-Cluster Method: Details, Comparisons, Examples -- Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules -- Multireference Coupled-Cluster Methods: Recent Developments -- Vibrational Coupled Cluster Theory -- On The Coupled-Cluster Equations. Stability Analysis And Nonstandard Correction Schemes -- Explicitly Correlated Coupled-Cluster Theory -- Efficient Explicitly Correlated Coupled-Cluster Approximations -- Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems.
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.
Chemistry, Physical and theoretical.
Theoretical and Computational Chemistry.