Relativistic electronic structure theory
Author(s)
Bibliographic Information
Relativistic electronic structure theory
（Theoretical and computational chemistry, v. 11,
Elsevier, 2002-
- pt. 1
- pt. 2
Available at / 6 libraries
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Digital Library of Nara Institute of Science and Technology図
pt. 1431.1||SCH||10036948,
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Note
Pt. 1. Fundamentals -- pt. 2. Applications
"Dedicated to Prof. Pekka Pyykkö on the occasion of his 60th birthday"--T.p. of pt. 1
Includes bibliographical references and indexes
Description and Table of Contents
- Volume
-
pt. 1 ISBN 9780444512499
Description
The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area.
Table of Contents
Chapter 1. Tour Historique
Chapter 2. The Dirac Operator
Chapter 3. Relativistic Self-Consistent Fields
Chapter 4. Nuclear Charge Density Distributions in Quantum Chemistry
Chapter 5. Basis Sets for Relativistic Calculations
Chapter 6. Post Dirac-Fock-Methods - Electron Correlation
Chapter 7. Post Dirac-Fock-Methods - Properties
Chapter 8. QED Theory of Atoms
Chapter 9. Parity Violation
Chapter 10. Relativistic Density Functional Theory: Foundations and Basic Formalism
Chapter 11. Two-Component Methods and the Generalized Douglas-Kroll Transformation
Chapter 12. Perturbation Theory of Relativistic Effects
Chapter 13. Perturbation Theory Based on Quasi-Relativistic Hamiltonians
Chapter 14. Relativistic Effective Core Potentials
Chapter 15. Relativistic Solid State Theory
- Volume
-
pt. 2 ISBN 9780444512994
Description
The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.
Table of Contents
The Chemistry of the Superheavy Elements and Relativistic Effects. Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms. Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems. Parity-Violation Effects in Molecules. Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules. Two-Component Relativistic Effective Core PotentialCalculations for Molecules. Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters Relativistic Pseudopotential Calculations for Electronic Excited States Relativistic Effects on NMR Chemical Shifts. Relativistic Density Functional Calculations on Small Molecules. Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Efficient Methods for Molecules and Materials. Relativistic Solid State Calculations.
by "Nielsen BookData"