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. The opening chapter of the book examines the representation of the electronic Hamiltonian, other quantum-mechanical operators, and state vectors in the second-quantization language. This chapter also describes the unitary transformations among orthonormal orbitals in an especially convenient manner. In subsequent chapters, various tools of second quantization are used to describe many approximation techniques, such as Hartree-Fock, perturbation theory, configuration interaction, multiconfigurational Hartree-Fock, cluster methods, and Green’s function. This book is an invaluable source for researchers in quantum chemistry and for graduate-level students who have already taken introductory courses that cover the fundamentals of quantum mechanics through the Hartree-Fock method as applied to atoms and molecules.

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. Møller-Plesset Perturbation Theory for Energy E. The Perturbed Wavefunction F. Møller-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