Einführung in die Relativistische Quantenchemie
(Die Vorlesung findet auf Englisch statt.)
- Vorlesung: Xiaoyan Cao-Dolg
- Übungsleiter: Ilyas Türkmen
Lehrmaterial
Vorlesungsinhalt:
-
Special Relativity
- The Situation Before 1900
- Einstein’s Two Postulates
- Consequences
-
Relativistic Electromagnetic Interactions
- The Maxwell Equations
- Potentials and Gauge Transformations
- The Relativistic Potential from a Moving Charge
- The Potential Experienced by a Moving Charge
- The Interaction of Two Charged Particles
-
Relativistic Wave Equation
- Klein-Gordon Equation
- Dirac’s Free Particle Equation
- Dirac One Particle Hamiltonian
- Free-electron Solutions of the Time-independent Dirac Equation
- Hydrogen Solutions of the Time-independent Dirac Equation
-
Relativistic Symmetry
- Double Groups
- Spin and the SU(2) Group
- Spatial Rotations and the SO(3) Group
- Transformation of Operators
- Transformation of the Dirac Equation under SU(2) and SO(3)
- Space Inversion
- Reflection and Rotation-Inversions
- Time Reversal
- Lorentz Transformations and the Lorentz Group
-
All-electron Methodology
- Four-component methods
- Spin Separations and the Modified Dirac Equation
- The Foldy-Wouthuysen Transformation
- Douglas-Kroll-Hess Hamiltonian
- Elimination of Small Components
- Perturbation Methods
-
Valence-Electron Methods
- Core-valence Separation
- Valence-only Model Hamiltonian
- Pseudopotentials
- Core-Polarization Potentials
- Core-core/nucleus Repulsion Corrections
- Valence Basis Sets
-
Relativistic Effects in Periodic Table
- Main Group Elements
- Transition Metals
- Lanthanides and Actinides
- Superheavy Elements