Computational modelling of complex systems

Piero Procacci

6 ECTS: 24 hours of lectures and 36 hours of case study

Aims: Computational methods are currently of paramount importance to understand the properties of complex systems. This course is aimed at training students on modern computational methods and computational tools. The students will be able to understand the approximations that underpin these methods, the accuracy that can be achieved, and to compare the results with experimental data. During the case-study sessions, students will be also trained in the use of the new HPC (High Performance Computing) resources of the University of Florence, which will be operative in the early months of 2019.

Lectures:

• Introduction, Computation of thermodynamic, kinetic and spectroscopic parameters
• Quantum mechanical (QM) approaches: accuracy vs. feasibility
• Molecular mechanics (MM) and molecular dynamics: the problem of transferability
• QM/MM: the best of two worlds. What about boundaries?
• Beyond atomistic approaches: coarse graining and continuum models
• Advanced enhanced simulation techniques
• Case studies: nanostructures and soft matter