Elements of Molecural Quantum Mechanics 7404-WF-MEK
0. Nanoworld and the role of quantum description of matter.
1. Examples of quantum phenomena: photoelectric effect, Compton effect, interference of electrons, Stern-Gerlach experiment.
2. Fundamental concepts of quantum mechanics in Dirac notation: Hilbert space, kets, bras, operators, matrix representations, measurements, observables, uncertainty relations, wave functions.
3. Elements of classical dynamics. Hamilton equations of motion. Phase space concept. Liouville equation.
4. Elements of quantum dynamics: time-evolution and the Schrödinger equation.
5. Postulates of quantum mechanics – a reminder.
6. The Born-Oppenheimer approximation. Potential energy surfaces.
7. The Hartree-Fock method - assumptions, equations.
8. Problems with quantum description of molecular systems. Concept of electron correlation.
9. The Ritz method. The LCAO MO method. Basis functions sets.
10. A map of current methods of quantum chemistry: variational vs perturbation methods.
11. Semiempirical methods. QM/MM methods.
12. The Density Functional Theory based methods.
13. I and II Theorems of Hohenberg-Kohn. Kohn-Sham Equations.Hierarchy of DFT functionals.
14. Applications of the DFT methods in biophysics and chemistry. The Car-Parinnello ab initio molecular dynamics.
15. Role of group theory in molecular physics.
Total student workload
Observation/demonstration teaching methods
- display
Expository teaching methods
- informative (conventional) lecture
Online teaching methods
- exchange and discussion methods
Type of course
Prerequisites
Course coordinators
Bibliography
1. Modern Quantum Mechanics, 2nd edition, J.J. Sakurai, J. Napolitano, Pearson, 2011
2. L. Piela,Ideas of Quantum Chemistry,3rd Edition, Elsevier, 2020.
Additional information
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