• 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
Prerequisiti
• 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
Metodi didattici
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).
Contenuti
Lectures (44h) with occasional exercises on the electronic computer and discussions on topics of research and development of methods (20h)
