Explore Materials Physics

A small collection of explanations and examples that connect computational methods with the broader story of materials science.

Data-driven methods

Density Functional Theory

First-principles methods allow us to simulate electronic behavior by solving for the electronic structure self-consistently.

The iterative process solves the Kohn-Sham equations and updates the charge density until self-consistency is achieved.

Initial charge density ρ(r)
        ↓
Effective potential Veff(r)
        ↓
Solve Kohn-Sham equations
        ↓
New charge density ρ(r)
        ↓
Total energy and convergence

Machine Learning in Materials Discovery

Machine-learning models can help search large chemical spaces and identify promising materials more efficiently.

Discoveries in unexpected places

Saccharin

A laboratory accident and an unwashed hand helped reveal the first artificial sweetener.

Stainless steel

A discarded alloy sample that resisted rust revealed a new class of corrosion-resistant steel.

Teflon

A gas cylinder unexpectedly produced a slippery white solid instead of the expected refrigerant gas.

Vulcanized rubber

Heat transformed a rubber-sulfur mixture into a more durable and elastic material.

Explore Materials Physics

Data-driven methods

Density Functional Theory

Machine Learning in Materials Discovery

Discoveries in unexpected places

Saccharin

Stainless steel

Teflon

Vulcanized rubber

Physics research feed