UID:
edoccha_9958098317702883
Umfang:
1 online resource (947 p.)
Ausgabe:
1st ed.
ISBN:
1-281-05506-9
,
9786611055066
,
0-08-054046-5
Serie:
Theoretical and computational chemistry ; 11
Inhalt:
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.·No title is currently available that deals with new developments in relativistic quantum electronic structure theory·Interesting and relevant to graduate students in chemi
Anmerkung:
Description based upon print version of record.
,
Front Cover; Relativistic Electronic Structure Theory: Part 1. Fundamentals; Copyright Page; Preface; Table of Contents; Chapter 1. Tour Historique; 1. Introduction; 2. Dirac Equation; 3. Many Electron Systems; 4. Relativity and Atomic Structure; 5. Going to Molecules; 6. Conclusions; Chapter 2. The Dirac Operator; 1. Introduction; 2. Introducing the Dirac Equation; 3. State Space and Interpretation; 4. Solving the Dirac Equation; 5. Useful Subspaces; 6. Relativistic Observables; 7. Electron-Positron Interpretation; 8. Relativistic Invariance; 9. Classification of External Fields
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10. Properties of Dirac Operators11. Short Description of the Nonrelativistic Limit; 12. Spherical Symmetry; 13. The Hydrogen Atom; 14. Summary; Chapter 3. Relativistic Self-consistent Fields; 1. Introduction; 2. Foundations; 3. Finite Matrix Methods for Dirac Hamiltonians; 4. DHFB Theory for Atoms; 5. DHFB Theory for Molecules; 6. Implementation: the Bertha Code; 7. Open Shells: MCDF Theory; 8. Survey of Relativistic Mean Field Calculations; 9. Conclusions; Chapter 4. Nuclear Charge Density Distributions in Quantum Chemistry; 1. Introduction; 2. Nuclear Structure
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3. Nuclear Charge Density Distributions: Their Potential and Other Properties4. Nuclear Charge Density Distribution Models; 5. Nuclear Models in Quantum Chemistry; 6. Other Properties Depending on the Nuclear Charge Distribution; 7. Summary; Chapter 5. Basis Sets for Relativistic Calculations; 1. Introduction; 2. The Dirac Equation for the Hydrogen Atom; 3. Types of Basis Functions; 4. The Kinetic Balance Requirement; 5. The Optimization of Basis Sets; 6. Describing the Small R Region; 7. Basis Set Shell Structure; 8. Family Basis Set; 9. Basis Set Beyond the DHF
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10. Large-Small Component Balance11. Examples of 4-Component Basis Sets in Applications; 12. Concluding Remarks; Chapter 6. Post Dirac-Fock-Methods - Electron Correlation; 1. Introduction; 2. The Dirac-Coulomb-Breit Hamiltonian; 3. Approximate Hamiltonians; 4. Many-Body Perturbation Theory; 5. Configuration Interaction; 6. Coupled Cluster Theory; 7. Concluding Remarks; Chapter 7. Post Dirac-Fock-Methods - Properties; 1. Introduction; 2. Theory of Molecular Properties; 3. Electromagnetic Interactions; 4. Hamiltonians
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5. Molecular Properties at the Closed-Shell 4-Component Relativistic Hartree-Fock Level6. Closing Remarks; Chapter 8. QED Theory of Atoms; 1. The Principles of QED; 2. QED Theory of the Interelectron Interaction in Atoms; 3. QED Corrections for Light Atoms; 4. QED Corrections in Heavy Atoms; Chapter 9. Parity Violation; 1. Introduction; 2. The Weak Interactions and Atomic Physics; 3. Heavy Ions as a Laboratory for Many-Body Theory; 4. Parity Nonconservation in Cesium; 5. Electron Dipole Moments; Chapter 10. Relativistic Density Functional Theory: Foundations and Basic Formalism
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1. Introduction
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English
Weitere Ausg.:
ISBN 0-444-51249-7
Sprache:
Englisch
