DFTBaby Documentation
Tight-binding DFT calculations for ground and excited states with non-adiabatic molecular dynamics
Note
This documentation is for DFTBaby v0.1.0, which has been migrated to Python 3.12+ and NumPy 2.0+. For migration details, see PYTHON3_MIGRATION.md.
Quick Links
GitHub Repository: https://github.com/kangmg/DFTBaby
Installation:
pip install git+https://github.com/kangmg/DFTBaby.git
Contents:
- Introduction
- Usage Guide
- Practical Examples
- Configuration File Format
- Example 1: Basic Excited State Calculation
- Example 2: Absorption Spectrum Calculation
- Example 3: Ground State Geometry Optimization
- Example 4: Excited State Geometry Optimization
- Example 5: Surface Hopping Dynamics
- Example 6: Ground State Equilibration
- Example 7: QM/MM Calculation for Molecular Crystals
- Example 8: Constrained Geometry Optimization
- Example 9: Charged Species Calculation
- Example 10: High-Accuracy Calculation
- Quick Reference: Common Settings
- Tips and Best Practices
- Complete Workflow Example
- Additional Resources
- Compilation Guide
- Compilation Issues and Solutions
- Parametrization
- Ground State
- Excited States
- Analytical Gradient and Hessian Matrix