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intro [2009/11/01 10:37] admin created |
intro [2011/02/18 13:13] |
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- | '''FireballTG''' is a transition version between '''Fireball2005''' and a new Fireball project under progress. | ||
- | '''FireballTG''' provides several main differences with respect to Fireball2005. | ||
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- | == New Features == | ||
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- | - New input file format [[FireballTG File Formats]] | ||
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- | - New internal loop structure | ||
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- | - 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 (only Total Energy calculation available now) | ||
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- | - TDSE (Time Dependent Schrodinger Equation) scheme (Ehrenfest dynamics) | ||
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- | - New charge projection (NBA - Natural Bond Analysis) | ||