Tutorials

Input file mode of DFTpy

• Script mode of DFTpy
• Optimization of Density
• Use of Propagator

OFDFT

• Optimization of Density
• Relaxation of Structure
• Molecular Dynamics Simulation

Local Pseudopotentials

• Build your own optimized local pseudopotential (LPP)
• KS reference density
• DFTpy: optimize the LPP

TDDFT

• Real time TD-OFDFT Tutorials
• Linear response TD-OFDFT Tutorials

Do it on a Jupyter Notebook!

These notebooks are also built into this manual. To work on your machine, grab the .ipynb from GitHub (⋯ → Download on the file page). To try them in Google Colab, use the Colab links below. Install DFTpy with pip (often pip install dftpy or pip install 'dftpy[...]' per the project).

# Run in Colab before importing the DFTpy modules
!pip install dftpy

• Density optimization — GitHub · Colab

• NVT molecular dynamics (ASE) — GitHub · Colab

• Relax structure (ASE) — GitHub · Colab

• LPP optimization (LPPS) — GitHub · Colab

• Real-time TD-OFDFT — GitHub · Colab

• Linear-response TD-OFDFT (Casida) — GitHub · Colab