Tight binding

The tight-binding method (TB or TBM) is used to calculate the band structure of solids and molecules. It is significantly less computationally intensive than the density functional theory (DFT ), since we can only calculate the valence electrons, taking into account the interactions of the first neighboring atoms and one-electron analyzes are conducted. It is believed an atom-centered basis. In contrast to the k · p method TB is an atomistic method, which interfacial effects (eg surface chemistry and surface physics ) can be considered.