The course will review the fundamental computational approaches for materials modeling in the framework of a hierarchical multi-scale paradigm: first-principles methods, classical and reactive molecular dynamics, coarse-grained methods and continuum methods. The basic theory at the base of each approach will be outlined with a quick summary of the main (open-source) codes available for each described computational method. By reviewing the latest advances in the scientific literature, it will be shown how multi-scale computational modeling is gaining a pivotal role in the field of computational materials science and how it is used to understand and design new structures and new materials following a “bottom-up” approach from atomistic to real-world scale resolution. In the perspective of applying multi-scale modeling to the investigation and design of materials for technological applications with peculiar response properties, the attention of the course will be put on basic structure/property relationships applied to a variety of both inorganic (nano-composite) and bio-based materials.

• Group assignments will be used to monitor academic progress. The assignments could be assigned to individuals or groups depending on the total number of students attending the course. The student(s) will be asked to present the tools and the results of a literature paper in the field of the computational modeling of materials to the class. This task will have pivotal importance in the final evaluation of the students.
• Computational laboratories will be used to check the competencies of the students in handling numerical codes aimed at simulating structure and structure/properties relationships of molecular systems and simple models of materials.

At the end of the course the student:

• will be able to evaluate a possible modeling strategy for a material of importance for her/his work by choosing the most suitable approach in a multi-scale hierarchical framework.
• will be able to understand the modeling activity of a literature paper of importance for her/his work
• will be able to establish a fruitful dialog with a scientist or engineering working in the field of computational materials science to establish the possible value of modeling in the development of a material of importance for her/his work.

• Capacity in retrieving useful information in the literature concerning past advances in a field of her/his interest
• Capacity in individuating the most suitable modeling strategy of a given system/material on the basis of the information collected in the literature and in the collaboration with an experimental research group