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0 (hodnocen0 x )

EB

EB

ONLINE

1st ed.

Chantilly : Elsevier Science & Technology, 1982

1 online zdroj (185 stran)

ISBN 9780323141093 (e-kniha)

ISBN 9780123902207 (print)

Print version: Joergensen, Poul Second Quantization-Based Methods in Quantum Chemistry Chantilly : Elsevier Science & Technology,c1982 ISBN 9780123902207

Front Cover -- Second Quantization-Based Methods in Quantum Chemistry -- Copyright Page -- Table of Contents -- Preface -- List of Abbreviations -- Chapter 1. Introduction to Second-Quantization Methods -- A. Anticommutation Properties of Creation and Annihilation Operators -- B. Expressing Quantum-Mechanical Operators in Second Quantization -- C. Tensor Operators -- D. Unitary Transformations of Orbitals -- Problems -- Solutions -- References -- Chapter 2. Energy and Wavefunction Optimization Methods -- A. Introduction -- B. Multiconfigurational Self-Consistent Field -- C. Single-Configuration Self-Consistent Field Methods -- D. Configuration Interaction Method -- Problems -- Solutions -- References -- Chapter 3. Perturbation Theory -- A. Introduction -- B. Derivation of General Energy and Wavefunction Expressions -- C. Size Consistency Problem in the Energy -- D. Moller-Plesset Perturbation Theory for Energy -- E. The Perturbed Wavefunction -- F. Moller-Plesset Wavefunction -- G. Many-Body Perturbation Theory -- Problems -- Solutions -- References -- Chapter 4. The Coupled-Cluster Method -- A. Introduction -- B. Form of the Wavefunction -- C. Equations for the Cluster Amplitudes -- D. Hartree-Fock Orbitals and T =T2 -- E. Perturbative Solution to the Coupled-Cluster Equations -- F. Newton-Raphson Method -- G. Summary -- Problems -- Solutions -- References -- Chapter 5. Physical Properties -- A. Classes of Properties -- B. MCSCF Treatment of Response -- C. CI Response Properties -- D. The Hellmann-Feynman Theorem -- E. The Coupled-Cluster Response Properties -- F. Perturbative Calculation of Response Properties -- G. Molecular Gradients and Force Constants -- Problems -- Solutions -- References -- Chapter 6. Green’s Functions -- A. Introduction -- B. Superoperator Algebra -- C. Approximation Methods -- D. The Electron Propagator. -- E. The Polarization Propagator -- Problems -- Solutions -- References -- Index

Second Quantization-Based Methods in Quantum Chemistry presents several modern quantum chemical tools that are being applied to electronic states of atoms and molecules.Organized into six chapters, the book emphasizes the quantum chemical methods whose developments and implementations have been presented in the language of second quantization..

002001757

(MiAaPQ)EBC1155698

(Au-PeEL)EBL1155698

(CaPaEBR)ebr10685730

(CaONFJC)MIL467556

(OCoLC)831116671