Introduction

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 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 z2 xz x2-y2

Tutorials

Results

Developlemt

 
fireball.txt · Last modified: 2017/05/05 14:44 by krejcio
 
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