A project FireballTG is a branch version of a simulation package Fireball. FireballTG provides several differences with respect to the original Fireball code.

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)


FireballTG File Formats

order of orbitals

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




fireball.txt · Last modified: 2017/03/04 00:51 by dani
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