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The Density Functional Tight Binding method (DFTB) is an approximate Density Functional Theory (DFT) based framework, which allows quantum mechanical simulations of large systems typically 2 or 3 orders of magnitude faster than comparable ab initio DFT simulations. In my presentation, I will sketch the basic ideas behind the DFTB formalism,discuss its strengths, limitations and the numerical challenges encountered and show some recent materials science applications carried out using the DFTB+ code. Host: Christian F. A . Negre |