Professional Course

From Atoms to Materials: Predictive Theory and Simulations

edX, Online
10 weeks
49 USD
Next course start
Inquire for more information See details
Virtual Classroom
10 weeks
49 USD
Next course start
Inquire for more information See details
Virtual Classroom
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Course description

From Atoms to Materials: Predictive Theory and Simulations

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.

Upcoming start dates

1 start date available

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  • Virtual Classroom
  • Online
  • English

Who should attend?


Any student or professional with a background in engineering or physical science should be able to take this course. We will assume students know basic classical physics (e.g. Newton’s equations, and electrostatics) and college-level math (calculus and algebra).

Training content

  • 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.

Course delivery details

This course is offered through Purdue University, a partner institute of EdX.

4-6 hours per week


  • Verified Track -$49
  • Audit Track - Free

Certification / Credits

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

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141 Portland Street
02139 Cambridge Massachusetts


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