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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 20.05 & AmberTools 20]] | ||
+ | - [[Fireball 19.11 & AmberTools 18]] | ||
+ | - [[Fireball 18.02 & AmberTools 17]] | ||
+ | |||
+ | ===== Results ===== | ||
+ | |||
+ | [[Results]] | ||
+ | |||
+ | ===== Developlemt ===== | ||
+ | |||
+ | [[Smeagol]] |