Band alignment in quantum wells from automatically tuned DFT+U.

Band alignment between two materials is of fundamental importance for a multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with the local density approximation (LDA) or generalized gradient approximation (GGA) - or is highly computationally demanding, as is the case with hybrid-functional methods. The latter can become prohibitive in electronic-structure calculations of supercells which describe quantum wells.