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fireball [2018/02/15 12:16]
fireball [2019/11/19 11:56] (current)
dani [Tutorials]
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 +===== 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 18.02 & AmberTools 17]]
 +     - [[Fireball 19.11 & AmberTools 18]]
 +
 +===== Results =====
 +
 +[[Results]]
 +
 +===== Developlemt =====
 +
 +[[Smeagol]]