Knowledge and understanding
Hartree-Fock and post-Hartree-Fock methods
Molecular Dynamics and its application to condensed phase systems
Monte Carlo and its application to condensed phase systems
Separating particle movements to simplify quantum treatments
Reaction Dynamics and Chemical Reaction Theory
Interpreting results from quantum molecular methods
Ability in applying knowledge and understanding
“Chunking down” applied to the study of chemical problems
Choosing modeling methods basing on which information is needed
Critical analysis of theoretical results
Rationally discussing the logical steps leading to specific modeling choices
Choosing theoretical methods
Evaluating correctness of software esecution
Having attended the lecture course Chimica Fisica Computazionale.
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. Hartree-Fock and Hartree-Fock-Roothaan methods. Electronic correlations. Configuration interaction and coupled cluster methods. MC-SCF and UHF methods. Density matrices. Density Functional Theory. Moller-Plesset perturbation theory. Valence Bond and Spin-Coupled methods. Covalent structures and the Perfect-Pairing approximation; hybrid orbitals. Ionic configurations and polarized orbitals. Quantum Monte Carlo methods. Classical Monte Carlo and Molecular Dynamics simulations fro equilibrium and reactive systems. Theory of chemical reactivity. Lectures on literature research topics.
ook: Quantum mechanics in chemistry; Simons-Nichols
Book: Modern Quantum Chemistry; Szabo-Ostlund
Lecture notes; scientific articles; web sites.
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