From Atoms to Materials: Predictive Theory and Simulations (edX)

The course starts with an introduction to quantum mechanics and its application to understand the electronic structure of atoms and the nature of the chemical bond. After a brief description of the electronic and atomic structures of molecules and crystals, the course discusses atomic motion in terms of normal modes and phonons, as well as using molecular dynamics simulations.

Finally, principles of statistical mechanics are introduced and used to relate the atomic world to macroscopic properties.

Throughout the course, students will use online simulations in nanoHUB to apply the concepts learned to interesting materials and properties; these simulations will involve density functional theory and molecular dynamics.

What you'll learn

- Principles of classical and quantum mechanics and their application to describe materials at atomic scales

- Statistical mechanics to connect the atomistic and macroscopic worlds

- How to use density functional theory and molecular dynamics to predict materials properties and processes

Syllabus

Unit 1: Quantum Mechanics and Electronic Structure

Unit 2: Electronic Structure and Bonding of Molecules and Crystals

Unit 3: Dynamics of Atoms: Classical Mechanics and MD Simulations

Unit 4: Connecting Atomic Processes to the Macroscopic World – Vibrations, Optical, and Dielectric Response, Thermo-mechanical Properties

Unit 5: Advanced Topics and Case Studies. Density functional theory; reactive molecular dynamics, and more.