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- | '''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. | ||
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- | == New Features == | ||
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- | ---- | ||
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- | - New input file format [[FireballTG File Formats]] | ||
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- | - New internal loop structure decoupling individual tasks | ||
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- | - Electron transport calculation based on Green's function method | ||
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- | - Calculate RSED (Real-Space Electron Density) | ||
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- | - KS (Kohn-Sham) scheme (forces not yet implemented) | ||
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- | - TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest & Surface hopping dynamics) | ||
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- | - New charge projection (NBA - Natural Bond Analysis) | ||