intro
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intro [2009/11/01 11:29] admin |
intro [2011/02/18 13:13] (current) |
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| - | '''FireballTG''' is a branch version of a package [[http://www.fireball-dft.org|''Fireball'']]. | + | 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. |
| - | '''FireballTG''' provides several main differences with respect to the traditional Fireball project. | + | |
| == New Features == | == New Features == | ||
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| - New input file format [[FireballTG File Formats]] | - New input file format [[FireballTG File Formats]] | ||
| - | - New internal loop structure | + | - New internal loop structure decoupling individual tasks |
| - | - Transport calculation based on Green's function method | + | - Electron transport calculation based on Green's function method |
| - Calculate RSED (Real-Space Electron Density) | - Calculate RSED (Real-Space Electron Density) | ||
| - | - KS (Kohn-Sham) scheme (only Total Energy calculation available now) | + | - KS (Kohn-Sham) scheme (forces not yet implemented) |
| - | - TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest dynamics) | + | - TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest & Surface hopping dynamics) |
| - New charge projection (NBA - Natural Bond Analysis) | - New charge projection (NBA - Natural Bond Analysis) | ||
intro.1257071396.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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