MSE438H1

Computational Materials Design

Introduces computational design of materials at atomic scale by focusing on two of the most powerful techniques - density functional theory (DFT) and molecular dynamics (MD). At the heart of both these techniques lies atomistic understanding originating from quantum mechanics; thus the initial lectures will review basics of quantum mechanics to inspire the foundational principles of modern-day DFT approaches. Thereafter theoretical background of DFT and its implementation and application for materials design will be covered. Specific topics on DFT will include Kohn-Sham equations, plane-wave basis sets, exchange and correlation, and nudged-elastic band calculations. Topics concerning MD will include foundational principles, Born-Oppenheimer hypothesis, time integration schemes such as velocity-verlet scheme, and interatomic potential functions. Finally, students will be exposed to the concepts and case-studies pertaining to multi-scale modeling. A particular emphasis of the course is providing hands-on training on open source software packages such as VESTA, Quantum-ESPRESSO, and LAMMPS.