THEORETICAL CHEMISTRY PART B
Having attended the lecture course “Chimica Fisica Computazionale”.
• Knowledge and understanding
o Hartree-Fock and post-Hartree-Fock methods (Mod. A)
o Separating particle movements to simplify quantum treatments (Mod. A)
o Reaction Dynamics and Chemical Reaction Theory (Mod. A)
o Interpreting results from quantum molecular methods (Mod. A)
o Basic knowledge of Linear Response Theory (Mod. B)
o Basic knowledge of Density Functional Theory (Mod. B)
o Basic knowledge of finite temperature simulations (Mod. B)
• Ability in applying knowledge and understanding
o Working knowledge of simulation methods for simple chemical systems (Mod. B)
o “Chunking down” applied to the study of chemical problems (Mod. A)
o Choosing modeling methods basing on which information is needed (Mod. A)
o Critical analysis of theoretical results (Mod. A and B)
• Communication skillsets
o Rationally discussing the logical steps leading to specific modeling choices
• Autonomy
o Choosing theoretical methods
o Evaluating correctness of software execution
o Results analysis
Mod. A
Molecular Hamiltonian operators; classical Hamiltonian; Hamiltonian in the laboratory and internal coordinate systems. Born Oppenheimer approximation. Potential energy surfaces. Jahn Teller and Renner Teller effects. Diabatic corrections. (6h)
Hartree-Fock and Hartree-Fock-Roothaan methods. (2h)
Electronic correlations (4h). Configuration interaction and coupled cluster methods (4h). MC-SCF and UHF methods (4h). Density matrices (2h). Moller-Plesset perturbation theory (4h). Valence Bond and Spin-Coupled methods. Covalent structures and the Perfect-Pairing approximation; hybrid orbitals. Ionic configurations and polarized orbitals (3h). Theory of chemical reactivity (3h).
Mod. B
Onsager Regression Hypothesis and Time Correlation Functions (2 h).
Response Functions and their relevance in Chemistry (2 h).
Hohenberg and Kohn Theorem, Kohn-Sham Equations (2 h).
Interatomic and intermolecular potential energy functions (2 h), and Their applications in molecular simulations approaches (2 h). Integration of classical equation of motion (molecular dynamics) (2 h). Metropolis algorithm (2 h). Unified approach of Molecular Dynamics and Density Functional Theory (2 h).
Quantum mechanics in chemistry; Simons-Nichols
Modern Quantum Chemistry; Szabo-Ostlund
Lecture notes; scientific articles; specialist web sites.