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Computational Chemistry Lab Department of Chemistry, Visva-Bharati
SCC-DFTB Parametrization
One of the major targets of our research group is to develop parameters for Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) theory. Based on SCC-DFTB methodologies, we perform electronic structure calculations of the system containing large number of atoms, which are very difficult to be calculated by simple DFT methods. The flavor of SCC-DFTB is that it compromizes accuracy and computing cost very nicely.
Representative Publications:
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S Saha, S Pal, P Sarkar, AL Rosa, T Frauenheim, "A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X= O, S, Se, and Te)," J. Comput. Chem., 2012, 33, 1165-1178. (Link) [Cover Page]
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S Sarkar, S Pal, P Sarkar, AL Rosa, T Frauenheim, "Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd–X (X= S, Se, Te) Compounds and Their Interaction with H, O, C, and N," J. Chem. Theory Comput., 2011, 7, 2262–2276. (Link)
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