Lecturer: Paolo Restuccia (Unibo)
Dates:
8/4/2024 - 2pm-4pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
11/4/2024 - 11am-1pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
15/4/2024 - 11am-1pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
18/4/2024 - 11am-1pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
22/4/2024 - 11am-1pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
24/4/2024 - 11am-1pm - Room BP-2B – DIFA via Berti Pichat 6/2, Bologna
Learning outcomes: Computational techniques to design and model materials have become increasingly relevant in studying the properties of solids and liquids at the atomic level. These approaches are especially relevant when detecting and analysing specific physical or chemical processes during experiments is impossible. The course will focus on three commonly used methodologies in materials modelling: density functional theory, molecular dynamics, and kinetic Monte Carlo. Each lecture will provide an in-depth analysis of these techniques, including their theoretical foundations and practical applications.
Density functional theory plays a crucial role in studying the electronic properties of materials and predicting their behaviour at the quantum level. With this technique, it is possible to solve the Schrödinger equation numerically. It has been successfully utilised to investigate the electronic structure of nanomaterials and explore their potential applications in areas such as electronics and energy storage. Molecular dynamics finds extensive use in elucidating the dynamic behaviour of materials at the atomic scale by solving Newton's equations of motion. This approach can efficiently describe atomistic interactions in systems comprising thousands of atoms, such as sliding interfaces and biological systems, with a limited use of computational resources. Finally, Kinetic Monte Carlo simulations can model the evolution of systems ruled by rare events, which is particularly useful in modelling catalytic reactions or the diffusion of atoms over a surface.
Throughout the course, students will better understand these simulation methodologies and their impact on research in Condensed Matter Physics with actual examples. The final exam will require a presentation based on a research article covering applications of the computational approaches presented in the course.