Density Functional based Tight Binding (DFTB) provides accurate results at a fraction of the cost of a DFT evaluation through parameterization of the integrals. Long-range interactions are described with empirical dispersion corrections and the novel DFTB3 approach handles charged systems accurately. As such, relatively accurate simulations of large systems and long time scales can be achieved even on desktop computers. Since DFTB has been implemented for molecular as well as periodic systems, it is also a fast pre-optimizer for full DFT calculations with ADF and BAND.
SCM has significantly reworked the original code in our implementation of the method, in collaboration with the Heine group in Bremen. Parallelization and dynamic memory allocation allow better scalability when very large systems are treated. Parameters for many elements (Dresden set) are included and other parameter sets (from DFTB.org) can be enabled, free of charge for non-profit users. More parameters across the whole periodic table are being developed to extend the applicability of DFTB to many more chemical systems in the QUASINANO project.
 With the GUI a large, complex system is set up with ease. |
 Biological systems are often challenging for DFT and plain DFTB methods, however, with DFTB3 and empirical dispersion the accurate modeling of such systems is within grasp. |
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