Nanoscale Modeling and Simulations
This course provides a theoretical foundation for and 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 first-principles approaches (Hartree-Fock, Configuration Interaction, Møller–Plesset Perturbation Theory) and the Density Functional Theory, which are derived and discussed in great 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.). Activities include implementing some of the above theories in the language of one’s choice, as well as using established software packages (Gaussian, SIESTA, VASP, LAMMPS, etc.). Each student also works on a project of their choice using the methods and tools learned.
Instructor Alireza Nojeh