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WebJan 5, 2024 · DFTB and DFTBA. Requests a density-functional-based tight-binding semi-empirical calculation, a method which is parametrized via the results of DFT calculations: DFTB uses the tabulated matrix elements as in the original implementation of Elstner and coworkers [ Porezag95, Elstner98 ]. DFTBA is a version that uses analytic expressions … say grace farms
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