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Showing 1 to 2 of 2 for “"density-functional based tight-binding"”.
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Quantenchemische Berechnungen zur enantioselektiv katalysierten Aldolreaktion
… wobei sich der Einsatz der DFTB-Methode (density-functional based tight-binding method) zur Berechnung des Systems als sehr gut geeignet erwies. Die Leistungsfähigkeit der DFTB Methode konnte im Vergleich mit den geometrischen Daten aus Röntgenkristallstrukturanalysen nachgewiesen werden. …
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Structural, electronic and optical properties of cadmium sulfide nanoparticles
… with sizes up to 4nm have been calculated using density-functional theory (DFT). Inaccuracies in the description of the unoccupied states of the applied density-functional based tight-binding method (DFTB) are overcome by a new SCF-DFTB method. Density-functional-based calculations employing …