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Chemistry - Theoretical and Computational Chemistry | Handbook of Relativistic Quantum Chemistry

Handbook of Relativistic Quantum Chemistry

Liu, Wenjian (Ed.)

2016, 1200 p. 200 illus., 100 illus. in color.

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  • Comprehensive discussions on relativistic many-electron Hamiltonians
  • Detailed discussions on the symmetries and analytical structures of relativistic wave functions
  • Comprehensive review of existing and new scenarios for solving relativistic quantum mechanical equations
  • Rigorous formulations of relativistic electric and magnetic properties
  • Self-contained and clear descriptions of underlying assumptions, principles, and methodologies
This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few.
This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies.
This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.

Content Level » Research

Keywords » Quantum Electrodynamics - Relativistic Computations and Applications - Relativistic Hamiltonians - Relativistic Properties - Relativistic Wave Functions

Related subjects » Materials - Physical Chemistry - Quantum Physics - Theoretical and Computational Chemistry

Table of contents 

Volume I Fundamentals of relativistic quantum mechanics.- Introduction to relativistic quantum chemistry.- Concepts of special relativity.- The Dirac operator and its essential properties.- Nuclear charge and magnetization Distributions.- Relativistic self-consistent fields.- Kinetic balance conditions and one-particle basis sets.- Introduction to Quantum Electrodynamics.-
Principles of QED.- QED approaches.- Regularization and renormalization procedures.- Effective QED Hamiltonians.- QED model potentials.- QED effects and challenges.- Relativistic Hamiltonians.- With-pair relativistic Hamiltonians.- No-pair four-component relativistic Hamiltonians.- No-pair two-component relativistic Hamiltonians.- Spin separation of relativistic Hamiltonians.- Relativistic effective core potentials.- Relativistic perturbations and expansions.- Body-fixed relativistic molecular Hamiltonians.- Relativistic wave functions.-
Basic structures of relativistic wave functions.- Coalescence conditions of relativistic wave functions.- Explicit representation of relativistic wave functions.- Local representation of relativistic wave functions.- Relativistic symmetries.- Symmetry-adapted configuration state functions.- Volume II Relativistic quantum chemical methods and applications.- Relativistic quantum chemical methods.-
Relativistic wave function methods for correlation.- Relativistic density functional methods for correlation.- Relativistic wave function methods for excitation.- Relativistic density functional methods for excitation.- Nuclear magnetic resonance.- Nuclear spin-rotation.- Electric field gradient and nuclear quadruple moment.- Parity-violation and electro-weak chemistry.- Relativistic effects in chemistry and materials science.- Relativistic effects in valence and core electron spectra.- Chemical reactions induced by spin-orbit coupling.- Lanthanide chemistry.- Actinide chemistry.- Super-heavy element chemistry.- Relativistic effects in solids.>

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