Advanced Tutorials

These tutorials cover specialized DFT methods and workflows.

Overview

Tutorial	Topic	Description	Notebook
11	Phonons	Vibrational properties	View
12	DFT+U	Strongly correlated systems	View
13	Hybrid Functionals	Accurate band gaps	View
14	Van der Waals	Dispersion corrections	View
15	Workflows	Automated pipelines	View
16	NEB	Transition states and barriers	View
17	Vibrations	Molecular vibrations and IR/Raman	View
18	3D Visualization	Structure visualization	View
19	Pseudopotentials	POTCAR setup and selection	View
20	Interactive Mode	Persistent VASP sessions	View
21	Cluster Expansion	Alloy thermodynamics with ICET	View

Topics Covered

11 - Phonons

Learn how to:

• Use finite displacement method with Phonopy

• Calculate phonon dispersion and DOS

• Compute thermal properties

12 - DFT+U

Learn how to:

• Apply Hubbard U corrections

• Choose appropriate U values

• Improve d-electron description

13 - Hybrid Functionals

Learn how to:

• Use HSE06 for accurate band gaps

• Balance accuracy vs. computational cost

• When to use hybrids vs. GGA

14 - Van der Waals

Learn how to:

• Apply D3-BJ dispersion corrections

• Compare different vdW methods

• Handle layered materials

15 - Workflows

Learn how to:

• Use the recipe system

• Create custom recipes

• Integrate with workflow engines

16 - Nudged Elastic Band

Learn how to:

• Set up NEB calculations

• Find minimum energy paths

• Locate transition states

• Calculate reaction barriers

17 - Vibrations

Learn how to:

• Calculate molecular vibrations

• Compute IR and Raman spectra

• Analyze vibrational modes

18 - 3D Visualization

Learn how to:

• Visualize structures with ASE

• Create publication-quality figures

• Animate trajectories

19 - Pseudopotentials

Learn how to:

• Set up POTCAR files

• Choose appropriate pseudopotentials

• Handle different VASP versions

20 - Interactive Mode

Learn how to:

• Use persistent VASP sessions

• Reduce I/O overhead

• Integrate with ASE optimizers

21 - Cluster Expansion

Learn how to:

• Build cluster expansion models with ICET

• Calculate alloy thermodynamics

• Generate training data with VASP