SCC0665 - THEORETICAL CHEMISTRY

• Knowledge and understanding:
Perturbation Theory.(Mod A)
Fermi Golden Rule (Mod. A)
o Hartree-Fock and post-Hartree-Fock methods (Mod. B)
o Separation of particle motions and simplification of the quantum description (Mod. B)
o Reactive Dynamics and Theory of Chemical Reactions (Mod. B)
o Interpretation of the results obtained by quantum computation methods (Mod. B)
o Fundamentals of Linear Response Theory (Mod. A)
o Fundamentals of Density Functional Theory (Mod. A)
o Basic knowledge on Simulations of Thermostatted Systems (Mod. A)
• Ability to apply Knowledge and Understanding
o Practical application of Simulation Methods to Simple Chemical Systems (Mod. A)
o Ability to reduce in elements (sub-problems) less complex and easy to deal with problems of chemical origin (Mod. B)
o Ability to Select Modeling Methods based on the desired information (Mod. B)
o Critical Analysis of the Results Obtained (Mod. A and B)
• Communication skills
o Presentation and discussion of the modeling choices on a rational basis
• Autonomy
o Choice of modeling methods
o Verification of the correctness of the results obtained