Professor Kenneth G. Dyall
The basis of the relativistic quantum theory for atoms and molecules will be reviewed. The course will cover the following topics:
- Basic special relativity, electromagnetism, gauges
- The Dirac equation and its nonrelativistic limit
- The Dirac energy spectrum
- Very basic field theory and QED.
- Atomic solutions of the Dirac equation and their properties. Nuclear models.
- Mean-field theory and the minimax principle.
- Basis set expansions for the Dirac equation, kinetic balance, types of basis sets
- Review of group theory, atomic symmetry, double groups, spinor symmetries
- Time-reversal symmetry, operators and integrals under time reversal.
- Electron correlation, with time-reversal and double-group symmetry.
- Properties and relativistic property operators
- Spin separation in the Dirac equation, spin-free and spin-orbit Hamiltonians
- Foldy-Wouthuysen transformation, Pauli and Breit-Pauli Hamiltonians
- Direct perturbation theory
- Douglas-Kroll-Hess and related approximations
- Regular approximations: ZORA, IORA.
- Matrix methods: X2C and approximations.
- Relativistic density functional theory.
The course will be assessed on the basis of class participation, exercises to be handed in, and a final written examination.
- K. G. Dyall and K. Faegri Jr. “Introduction to Relativistic Quantum Chemistry” Oxford University Press, 2007
- M. Reiher and A. Wolf, “Relativistic Quantum Chemistry”, Wiley-VCH Verlag GmbH&Co 2009.
- W. Greiner, “Relativistic Quantum Mechanics” 3rd Edition Springer.Verlag 2000
- I. P. Grant, “Relativistic Quantum Theory of Atoms and Molecules”,Springer-Verlag 2007
|Monday June 24||14:55 A 16:35||R4-202|
|Tuesday June 25||14:55 A 16:35||R4-202|
|Wednesday June 26||14:55 A 16:35||R10-306|
|Thursday June 27||14:55 A 16:35||R10-306|
|Friday June 28||14:55 A 16:35||R4-202|
|Monday July 1 to Thursday July 4||10:20 A 12:55
14:55 A 17:30
Ing.P.R. Claudia Valdivia Estay
Universidad Andres Bello
Av. Republica 275, Santiago, Chile
Phone: +56 – 2 – 26 61 85 70