Handbook of relativistic quantum chemistry
著者
書誌事項
Handbook of relativistic quantum chemistry
（Springer reference）
Springer, c2017
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the "Handbook of Computational Chemistry". Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
目次
- Section Introduction to Relativistic Quantum Chemistry: Concepts of Special Relativity
- Dirac operator and its properties
- Nuclear Charge Density and Magnetization Distributions
- Relativistic Self-Consistent Fields
- One-Particle Basis Sets for Relativistic Calculations. Section Introduction to Quantum Electrodynamics: QED effects and challenges
- Effective QED Hamiltonians
- Two-time Greens Function Method
- Unifying Many-Body Perturbation Theory with Quantum Electrodynamics
- Introduction to bound-state quantum electrodynamics. Section Relativistic Hamiltonians : With-Pair Relativistic Hamiltonians
- No-Pair Relativistic Hamiltonians: Q4C and X2C
- Sequential Decoupling of Negative-Energy States in Douglas-Kroll-Hess Theory
- Spin Separation of Relativistic Hamiltonians
- Zero-Field Splitting in Transition Metal Complexes: Ab InitioCalculations, Effective Hamiltonians, Model Hamiltonians and Crystal-Field Models. Section Relativistic Wave Functions : Relativistic Effective Core Potentials
- Basic structures of relativistic wave functions Coalescence conditions of relativistic wave functions
- Relativistic Explicit Correlation: Problems and Solutions. Section Relativistic Quantum Chemical Methods : Relativistic Methods for Calculating Electron
- Paramagnetic Resonance (EPR) Parameters Relativistic Theory of Nuclear Spin-Rotation Tensor
- Relativistic Density Functional Theory
- Relativistic Theories of NMR Shielding
- Relativistic Calculations of Atomic Clock
- Relativistic Many-Body Aspects of the Electron Electric Dipole Moment Searches Using Molecules Relativistic Equation-of-Motion Coupled-Cluster Theory (EOM-CC). Section Applications of Relativistic Quantum Chemical Methods: High-Accuracy Relativistic Coupled Cluster Calculations for the Heaviest Elements
- Relativistic Quantum Chemistry for Chemical Identification of the Superheavy Elements.
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