Knowledge and understanding: of the working and the inner structure of a Molecular Dynamics and Montecarlo program, and of the main related technical and scientific issues. Applied knowledge and understanding: ability to make changes to a code, to run and control basic simulations, and to analyse output data. Making judgments: ability to judge the soudness and appropriateness of the results, and to decide about the need of continuing or finishing the project. Communication skills: ability to illustrate, both orally and in writing, the procedures, methods and results in a professional way. Learning skills: the student shall be able to learn and apply all of the above.

General physics and calculus, fundamentals of statistical mechanics and condensed-matter theory.

Basic simulation algorithms: Molecular Dynamics (Verlet-style) and Montecarlo, local and global minimization. Validation and checking of the results. Tools for data reduction; computation of pressure, pair distribution, diffusion, self-correlation functions. Interaction potentials: short-ranged and long-ranged (Ewald sums). Extended Lagrangian methods for the simulation of non-NVE ensembles: Andersen, Nosé-Hoover. Continuous systems: classical DFT.

D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, San Diego, USA)

Basic simulation algorithms: Molecular Dynamics (Verlet-style) and Montecarlo, local and global minimization. Validation and checking of the results. Tools for data reduction; computation of pressure, pair distribution, diffusion, self-correlation functions. Interaction potentials: short-ranged and long-ranged (Ewald sums). Extended Lagrangian methods for the simulation of non-NVE ensembles: Andersen, Nosé-Hoover. Continuous systems: classical DFT.

Lectures and practical exercitations.

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The student is required to organize and run a simulation on a topic assigned by the teacher, and to analyze the results. A report on results and data analysis must be handed in written form (about 10 pages) within 1 week, then discussed orally (about 1 h). The report, and ensuing discussion, must show the ability of the student to operate autonomously in running and modifying the MD program and analyze and illustrate the results.
Changes may be made to comply with safety measures in case of emergencies, in such a case they will be communicated on institutional sites.

This course explores topics closely related to one or more goals of the United Nations 2030 Agenda for Sustainable Development (SDGs)