Handbook of Relativistic Quantum Chemistry

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.

Wenjian Liu got his Ph. D in 1995 at Peking University and then carried out 6-year postdoctoral researches in Germany. He was promoted to a full professor in the end of 2001. He has been working in the field of relativistic molecular quantum mechanics (RMQM) and has significantly advanced the machinery of relativistic theories and methods for molecular electronic structure and magnetic properties.

He proposed an effective QED approach that bridges seamlessly relativistic quantum chemistry and QED, the two mutually exclusive subfields of RMQM. He also unified the two branches of no-pair relativistic methods, four- and two-component, by showing that they are fully equivalent in all the aspects of simplicity, accuracy and efficiency. The X2C (exact two-component) equation serves as a seamless bridge between the Dirac and Schrödinger equations. 

Furthermore Dr. Liu established the general framework for relativistic explicitly correlated wave function methods by introducing the concept of extended no-pair projection and the conditions of relativistic wave functions at the coalescence of two electrons. He proposed a novel four-component relativistic theory for NMR parameters, which has solved a 45-year longstanding issue concerning the `missing' diamagnetism in the Dirac picture and has meanwhile greatly simplified the computation by reducing the requirement on the basis set. He also proposed an exact two-component theory for magnetic properties, which is even simpler than the existing approximate ones. He introduced a general body-fixed relativistic molecular Hamiltonian for various molecular spectroscopies. Based on this Hamiltonian, the relativistic theory of nuclear spin-rotation (NSR) constant is formulated rigorously, 63 years after the non-relativistic counterpart. In particular, a `relativistic mapping' between experimental NSR and NMR is established, which is going to replace the `non-relativistic mapping' being used for more than 6 decade. Dr. Liu

"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)