Wednesday, February 25, 2015

condensed matter - Why does Density Functional Theory (DFT) underestimate bandgaps?


Density Functional Theory (DFT) is formulated to obtain ground state properties of atoms, molecules and condensed matter. However, why is DFT not able to predict the exact band gaps of semiconductors and insulators?


Does it mean that the band gaps of semiconductors and insulators are not the ground states?




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