Molecular modeling of materials

espandiMolecular modeling of materials

Codice identificativo insegnamento:
Programma sintetico:
Introduction to molecular modelling: overview of problems and approaches.
Elements of molecular quantum mechanics: Schroedinger equation, Born-Oppenheimer approximation, electronic wavefunctions, independent-particle model, molecular orbital (MO) theory, basis sets. Molecular properties: the electron density and the molecular electrostatic potential. Electron correlation and the bond dissociation problem. Concepts from density functional theory (DFT): Hohenberg-Kohn theorem, Kohn-Sham scheme, exchange-correlation functionals. Semiempirical molecular orbital methods.
Empirical models: force fields for organic and biological molecules, shell model for ionic polarization, the embedded-atom model for metals, empirical "reactive" potentials for semiconductors and carbon-based systems. Coarse-grained models.
Exploring potential energy surfaces: stationary states, energy minimization and saddle point location methods. Conformations of large molecules.
Introduction to simulation methods: elements of statistical mechanics, ensembles and calculation of thermodynamic properties, boundary conditions, treatment of short- and long-range interactions.
Molecular dynamics (MD) simulations: integration algorithms, introduction of constraints. Choice of initial conditions. Controlling temperature and pressure in MD. Analysis of trajectories: pair distribution functions, analysis of molecular conformations, time correlation functions. Evaluation of transport properties. Non-equilibrium methods.