Computational Quantum Methods for the Nanoscale
This course provides an extensive theoretical foundation for and hands-on introduction to several key methods for studying the properties of materials and devices, 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 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, ABINIT, SIESTA, LAMMPS, etc.). Students also work on projects of their choice using the methods discussed.
Instructor Alireza Nojeh