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

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: 2018/02/15 12:16 by jesus
Except where otherwise noted, content on this wiki is licensed under the following license:CC Attribution-Noncommercial-Share Alike 3.0 Unported
Recent changes RSS feed Donate Powered by PHP Valid XHTML 1.0 Valid CSS Driven by DokuWiki