FireballTG is a branch version of a simulation package Fireball.
FireballTG provides several differences with respect to the original Fireball code. It can be obtained from https://github.com/fireball-QMD/progs/.
- New input file format FireballTG File Formats
- New internal loop structure decoupling individual tasks
- Electron transport calculation based on Green's function method
- Calculate RSED (Real-Space Electron Density)
- KS (Kohn-Sham) scheme (forces not yet implemented)
- TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest & Surface hopping dynamics)
- New charge projection (NBA - Natural Bond Analysis)