fireball
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fireball [2018/02/15 12:16] |
fireball [2019/11/19 11:56] 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]] | ||
fireball.txt ยท Last modified: 2020/05/25 16:46 by dani
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