Handbook of Relativistic Quantum Chemistry

ISBN-13: 9783642407659 / Angielski / Twarda / 2016 / 907 str.

Wenjian Liu

Opis

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."

Recenzje

"This is a comprehensive handbook and reference on relativistic and classical quantum mechanics of about 900 pages. ... The text has detailed 1000 or more literature references in major physics journals. I recommend this book to all physicists and quantum chemists." (Joseph Grenier, Amazon.com, November, 2017)

Spis treści

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.

O autorze

Wenjian Liu obtained his PhD in 1995 at Peking University and then carried out 6-year postdoctoral research in Germany. He was promoted to a full professor and became a Cheung Kong Scholar in 2001. Prof. Liu has been developing relativistic quantum mechanical theories and methods for the chemistry and physics of systems containing heavy elements, including several relativistic many-electron Hamiltonians (effective QED, Q4C, X2C, and sf-X2C+sd-DKHn), several variants of 4C/X2C NMR/NSR theories, relativistic/spin-adapted open-shell/linear-scaling TD-DFT, as well as a general framework for relativistic explicitly correlated methods. He was elected as a member of International Academy of Quantum Molecular Science in 2014, and was elected to be the chairman for the 9th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics.  Prof. Liu has been awarded a number of distinguished prizes, including the annual medal of International Academy of Quantum Molecular Science, the Pople Medal of Asia-Pacific Association of Theoretical and Computational Chemists, and the Bessel Research Award of Alexander von Humboldt Foundation. He is the Editorial Board Member of Chemical Physics, Molecular Physics, International Journal of Quantum Chemistry, Journal of Theoretical and Computational Chemistry, Interdisciplinary Sciences: Computational Life Sciences, and ActaPhysico-ChimicaSinica.