PREREQUISITES: Exposure to notions of physics and chemistry (for example, through an undergraduate general physics or chemistry course). Exposure to notions of computer programming in any language of your choice: in this course we will write our own code to do simulations of materials.
EFFORT NEEDED: There will be 3 hours of work in class every week, divided between lectures and hands-on practice on a computer. You can expect to have to do at least another 6 hours of work per week on your own outside the class to profit from this course (less hours if you have previous computer programming experience, more hours if you do not have it).
TOPICS: (1) Introduction to Atomistic Simulation of Materials: Review of Classical Mechanics, Quantum Mechanics, Statistical Mechanics, and Computers. (2) Monte Carlo Methods: The Example of a Phase Transition in a Hard Spheres System. (3) Molecular Dynamics: The Example of a Phase Transition in a Hard Spheres System. (4) Interatomic Potentials: Computing Properties of Materials using Molecular Dynamics. (5) Quantum Mechanics: The Example of the Hydrogen Molecule. (6) Tight Binding Method for Carbon: Implementation and Computation of the Properties of Diamond and Graphite. (7) First-Principles Methods: The Example of the Siesta Code to Study Molecules, Insulators, and Metals. (8) Atomistic Simulation of Materials Today
REFERENCES: We will use as reference material scientific articles from the 1950's to today (copies will be provided.