A project 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)

Fireball.in

FireballTG File Formats

order of orbitals

• p-shell: y z x
• d-shell: xy yz z² xz x²-y²

1. Molecule: benzen
   1. Structure optimization
   2. Electronic structure
   3. Molecular dynamics
   4. Vibrational modes
2. Bulk: Si
   1. Lattice parameter optimization
   2. Choice of the k-point mesh
   3. Bulk band structure
3. Surface: graphene
   1. Structure optimization
   2. Band structure
4. Surface: Si(111)-(1×1)
   1. Structure optimization
   2. Band structure
5. Surface: Cu(111)-(1×1)
   1. Cu bulk structure optimization
   2. Cu 111 surface and k-points sampling
6. Others
   1. Calculate real-space electronic density
   2. Calculate Densty Of States (DOS)
   3. Conductance calculation using Green's function method
   4. Dump TB-Hamiltonian for STM simulation
   5. NEB simulation
   6. Generation of tip_e_str.inp files for STM simulation
   7. Scissor Operator
   8. Kohn-Sham grid calculation
7. MD with empirical potentials
   1. Using and Development
   2. RGL potential (description/example)
   3. Tersoff potential (description/example)
8. Development
   1. Organization structure of the Grid
   2. Grid
   3. TDSE
   4. SCF mixing
   5. BFGS minimization
   6. FIRE minimization
   7. Smeagol Usage
   8. Constrain DFT
   9. Calculate U-function
   10. Calculate e-ph coupling
   11. MDET
9. Development ( Not in official version )
   1. Absorbtion spectra by Fermi golden Rule
   2. Band structure of nanocrystals
   3. Number of accessible atoms for electronic state
10. Development Fireball & Amber
    1. Fireball 20.05 & AmberTools 20
    2. Fireball 19.11 & AmberTools 18
    3. Fireball 18.02 & AmberTools 17

Results

Smeagol