Handbook of Relativistic Quantum Chemistry / [edited by] Wenjian Liu.

• Part I Introduction to Relativistic Quantum Chemistry / Christoph van Wüllen -- 1 Dirac Operator and Its Properties / Jacek Karwowski -- 2 Nuclear Charge Density and Magnetization Distributions / Dirk Andrae -- 3 One-Particle Basis Sets for Relativistic Calculations / Kenneth G. Dyall -- 4 Relativistic Self-Consistent Fields / Christoph van Wüllen -- Part II IntroductiontoQuantumElectrodynamics / Paul Indelicato -- 5 Introduction to Bound-State Quantum Electrodynamics / Paul Indelicato and Peter J. Mohr -- 6 QED Effects and Challenges / Anton N. Artemyev -- 7 Effective QED Hamiltonians / Anton N. Artemyev -- 8 Two-Time Greens Function Method / Anton N. Artemyev -- 9 Unifying Many-Body Perturbation Theory with Quantum Electrodynamics / Ingvar Lindgren and Paul Indelicato -- Part III RelativisticHamiltonians / Wenjian Liu -- 10 With-Pair Relativistic Hamiltonians / Wenjian Liu -- 11 No-Pair Relativistic Hamiltonians: Q4C and X2C / Wenjian Liu -- 12 Sequential Decoupling of Negative-Energy States in Douglas–Kroll–Hess Theory / Markus Reiher -- 13 Spin Separation of Relativistic Hamiltonians / Zhendong Li and Wenjian Liu -- 14 Relativistic Effective Core Potentials / Michael Dolg. 
• Part IV RelativisticWave Functions and Density Functionals / Wenjian Liu -- 15 Basic Structures of RelativisticWave Functions / Sihong Shao, Zhendong Li, and Wenjian Liu -- 16 Coalescence Conditions of RelativisticWave Functions / Sihong Shao, Zhendong Li, and Wenjian Liu -- 17 Relativistic Explicit Correlation: Problems and Solutions / Wenjian Liu, Sihong Shao, and Zhendong Li -- 18 Relativistic Density Functional Theory / Eberhard Engel -- Part V Relativistic Quantum Chemical Methods and Applications / Jochen Autschbach and Jun Li -- 19 Relativistic Many-Body Aspects of the Electron Electric Dipole Moment Searches Using Molecules / Bhanu P. Das, Malaya Kumar Nayak, Minori Abe, and V. S. Prasannaa -- 20 Relativistic Calculations of Atomic Clock / Bijaya Kumar Sahoo -- 21 Relativistic Theories of NMR Shielding / Yunlong Xiao, Wenjian Liu, and Jochen Autschbach -- 22 Relativistic Theory of Nuclear Spin-Rotation Tensor / Yunlong Xiao, Wenjian Liu, and Kenneth Ruud -- 23 Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters / Hélène Bolvin and Jochen Autschbach -- 24 Zero-Field Splitting in Transition Metal Complexes: Ab Initio Calculations, Effective Hamiltonians, Model Hamiltonians, and Crystal-Field Models / Rémi Maurice, Ria Broer, Nathalie Guihéry, and Coen de Graaf -- 25 Relativistic Equation-of-Motion Coupled-Cluster Theory (EOM-CC) / Fan Wang -- 26 High-Accuracy Relativistic Coupled-Cluster Calculations for the Heaviest Elements / Ephraim Eliav, Anastasia Borschevsky, and Uzi Kaldor -- 27 Relativistic Quantum Chemistry for Chemical Identification of the Superheavy Elements / Valeria Pershina. 

• 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. 

Ämnesord

Quantum chemistry  (LCSH)

Relativistic quantum theory  (LCSH)

Chemistry  (LCSH)

Physical chemistry  (LCSH)

Chemistry, Physical and theoretical  (LCSH)

Quantum physics  (LCSH)

Materials science  (LCSH)

Chemistry 

Theoretical and Computational Chemistry 

Quantum Physics 

Materials Science, general 

Physical Chemistry 

Klassifikation

QD450-801 (LCC)

PNRP (ämneskategori)

SCI013050 (ämneskategori)

541.2 (DDC)

Ucee (kssb/8 (machine generated))