Intermediate Tutorials

These tutorials cover more advanced DFT applications.

Overview

Tutorial	Topic	Description	Notebook
06	Band Structure	Band dispersion along k-paths	View
07	Magnetism	Spin-polarized calculations	View
08	Surfaces	Slab calculations	View
09	Adsorption	Molecules on surfaces	View
10	Reactions	Reaction energetics	View

Topics Covered

06 - Band Structure

Learn how to:

• Define k-point paths through high-symmetry points

• Calculate band structure non-self-consistently

• Identify direct vs. indirect band gaps

07 - Magnetism

Learn how to:

• Enable spin polarization (ISPIN=2)

• Set initial magnetic moments

• Apply DFT+U for correlated systems

08 - Surfaces

Learn how to:

• Create slab models

• Apply dipole corrections

• Calculate surface energy

09 - Adsorption

Learn how to:

• Add adsorbates to surfaces

• Calculate adsorption energies

• Compare adsorption sites

10 - Reactions

Learn how to:

• Calculate reaction energies

• Scan potential energy surfaces

• Understand transition state concepts