Second Quantization-Based Methods in Quantum Chemistry

Poul Joergensen

• Publisher: Academic Press
• Year: 2012
• Print ISBN: 9780123902207
• eBook ISBN: 9780323141093
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

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

• 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
• Chapter 2. Energy and Wavefunction Optimization Methods
• Chapter 3. Perturbation Theory
• Chapter 4. The Coupled-Cluster Method
• Chapter 5. Physical Properties
• Chapter 6. Green's Functions
• Index