===== Introduction =====

A project ''FireballTG'' is a branch version of a simulation package [[http://www.fireball-dft.org|Fireball]]. ''FireballTG'' provides several differences with respect to the original Fireball code. It can be obtained from [[https://github.com/fireball-QMD/progs/]].


== New Features ==

----

- 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)

===== Documentation =====

[[Fireball.in]]

[[FireballTG File Formats]]


order of orbitals 
     * p-shell:  y z x
     * d-shell:  xy yz z<sup>2</sup> xz x<sup>2</sup>-y<sup>2</sup>


===== Tutorials =====

   - Molecule: benzen
     - [[benzen structure optimization| Structure optimization]]
     - [[benzen eigenvalues| Electronic structure]]
     - [[molecular dynamics|Molecular dynamics]]
     - [[vibrational modes|Vibrational modes]]
   - Bulk: Si
     - [[bulk optimization | Lattice parameter optimization]]
     - [[Choice of the k-point mesh]]
     - [[band structure | Bulk band structure]]
   - Surface: graphene
     - [[graphene: structure optimization| Structure optimization ]]
     - [[graphene: electronic structure| Band structure]]
   - Surface: Si(111)-(1x1)
     - [[Si111: surface relaxation|Structure optimization]]
     - [[Si111: surface electronic structure| Band structure]]
   - Surface: Cu(111)-(1x1)
     - [[Cu bulk structure optimization]]
     - [[Cu 111 surface and k-points sampling]]
   - Others
     - [[Calculate real-space electronic density]]
     - [[Calculate Densty Of States (DOS)]]
     - [[Conductance calculation using Green's function method]]
     - [[Dump TB-Hamiltonian for STM simulation]]
     - [[NEB simulation]]
     - [[Generation of tip_e_str.inp files for STM simulation]]
     - [[Scissor Operator]]
     - [[Kohn-Sham grid calculation]]
   - MD with empirical potentials
     - [[classical_md|Using and Development]]
     - [[RGL potential|RGL potential (description/example)]]
     - [[Tersoff potential | Tersoff potential (description/example)]]
   - Development
     - [[Organization structure of the Grid]]
     - [[Grid]]
     - [[TDSE]]
     - [[SCF mixing]]
     - [[BFGS minimization]]
     - [[FIRE minimization]]
     - [[Smeagol Usage]]
     - [[Constrain DFT]]
     - [[Calculate U-function]]
     - [[Calculate e-ph coupling]]
     - [[MDET]]
   - Development ( Not in official version )
     - [[Absorbtion spectra by Fermi golden Rule]]
     - [[Band structure of nanocrystals]]
     - [[Number of accessible atoms for electronic state]]
   - Development Fireball & Amber
     - [[Fireball 20.05 & AmberTools 20]]
     - [[Fireball 19.11 & AmberTools 18]]
     - [[Fireball 18.02 & AmberTools 17]]

===== Results =====

[[Results]]

===== Developlemt =====

[[Smeagol]]