Relativistic Molecular Physics Ph.D. Course

FQM 711
2 Credits
32 hours
Professor Kenneth G. Dyall

Description:
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.

Grading Policy:
The course will be assessed on the basis of class participation, exercises to be handed in, and a final written examination.

Bibliography

  1. K. G. Dyall and K. Faegri Jr. “Introduction to Relativistic Quantum Chemistry” Oxford University Press, 2007
  2. M. Reiher and A. Wolf, “Relativistic Quantum Chemistry”, Wiley-VCH Verlag GmbH&Co 2009.
  3. W. Greiner, “Relativistic Quantum Mechanics” 3rd Edition Springer.Verlag 2000
  4. I. P. Grant, “Relativistic Quantum Theory of Atoms and Molecules”,Springer-Verlag 2007

Schedule:

Day Hour Room
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
R5-202

Registration:

Ing.P.R. Claudia Valdivia Estay
Universidad Andres Bello
Campus Republica
Av. Republica 275, Santiago, Chile
cvaldivia@unab.cl
Phone: +56 – 2 – 26 61 85 70

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