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Wednesday, March 21, 2018
2:00 PM - 3:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Seminar

DFTB -- the fast way of simulating quantum mechanics

Balint Aradi
University of Bremen

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