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THEORETICAL CHEMISTRY

Degree course: 
Corso di Second cycle degree in CHEMISTRY
Academic year when starting the degree: 
2021/2022
Year: 
2
Academic year in which the course will be held: 
2022/2023
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

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).

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)

Modules