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Purdue University

From Atoms to Materials: Predictive Theory and Simulations

Purdue University via edX


Explore this five-unit course and discover a unified framework for understanding the essential physics that govern materials at atomic scales. You’ll then be able to relate these processes to the macroscopic world.

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.


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.

Taught by

Alejandro Strachan , Sam Reeve and David Guzman


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