Nanoscale Modelling and Simulations

Jan 1, 2023 — Apr 30, 2023

About the course

This course provides an extensive theoretical foundation for as well as hands-on introduction to several widely used methods for studying the properties of materials and structures, in particular at the nanoscale and mesoscale. The majority of the time is spent on quantum-mechanical methods: the first-principles approaches (starting from the Hartree-Fock theory and building up to Configuration Interaction and the Møller–Plesset Perturbation Theory) and, in particular, the Density Functional Theory, which are derived and discussed in detail. Semi-empirical methods such as Tight Binding and Molecular Dynamics are also covered, as well as strategies for modelling material properties (electronic, mechanical, optical, etc.). Practical activities include implementing some of the above theories in computer code, in addition to using established software (Gaussian, SIESTA, VASP, LAMMPS, etc.). Each student also works on a project of their choice using the methods discussed.

Registration

This course is available for registration under the Western Dean's Agreement. To register, you must obtain the approval of the course instructor and you must complete the Western Dean's agreement form , using the details below. The completed form should be signed by your home institution department and school of graduate studies, then returned to the host institution of the course.

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