Molecular Dynamics: basic principles Ergodic Hypothesis, Born-Oppenheimer approximation Limitations of MD Molecular Dynamics: exploring the phase space Time propagation Controlling temperature (Scaling, Nosé-Hoover, Langevin) Spatial constrains: SHAKE Periodic boundary conditions Physical observables Molecular Dynamics: the model potential Short range forces (MM3 and OPLS force fields) Van der Waals forces Electrostatic forces: Ewald sum Polarization: The Amoeba force field Molecular Dynamics in practice The general procedure Minimization algorithms Quantum mechanics: basic principles Dirac’s Notation: Vectors and Operators Adjoint, hermitian and unitary operators Postulates, time dependence and measurements Spin: Two spin one-half particles Approximate methods Variational method Perturbations Quantum mechanics: Independent electron model: Hartree-Fock Hartree-Fock equations. Roothan equations HF variants: Restricted HF Unrestricted HF Energy derivatives Basis sets: Minimal basis set, Multiple-ζ, Split Valence Correlation and Post-HF methods Configuration interaction, Coupled Cluster and Moeller Plesset. Density Functional Theory Kohn-Sham method Durante il corso vengono svolte alcune esercitazioni pratiche per un totale di un credito (12 h).

Frank Jensen, "Introduction to computational chemistry", Wiley, second edition. Dispense sul sito di "elearning"