Density-functional theory methods for electronic band structure properties of materials

Electronic band structure of a material plays a dominant role for its application in photoelectronic energy conversion. The development of highly accurate and efficient first-principles approaches to electronic band structure of materials has been a long-standing challenge in computational materials science. Density-functional theory (DFT) in local density approximation (LDA) or generalized gradient approximation (GGA), currently “the standard model” for first-principles computational materials science, suffers from the so-called band gap problem, i.e ., systematic underestimation of band gaps of insulating systems. There have been active developments in the field of DFT that aim at improving the description of the band gap prediction. In this work, an overview is given on the conceptual foundation for theoretical treatment of electronic band structure in the DFT framework. A systematic review is presented on various approaches that have been recently developed to overcome the DFT band problem. Some personal perspectives are also presented regarding remaining issues and possible solutions to them in the future. In addition, a concise review is also presented on the recent developments in the field of GW -based quasi-particle theoretical approaches to electronic band structure of materials.