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THEORETICAL CHEMISTRY

Degree course: 
Corso di Second cycle degree in CHEMISTRY
Academic year when starting the degree: 
2023/2024
Year: 
2
Academic year in which the course will be held: 
2024/2025
Language: 
English
Credits: 
8
Standard lectures hours: 
64
Requirements: 

• 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

Final Examination: 
Orale
Assessment: 
Voto Finale

• 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

Lectures (44h) with occasional exercises on the electronic computer and discussions on topics of research and development of methods (20h)

Oral exam on the topics of the course, including the coding and discussion of a molecular simulation method by the student (Mod. A), and emphasizing the critical analysis necessary for the application to specific cases of the modeling methods introduced during the lessons ( Mod B).

Modules