Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Dahvyd Wing, Guy Ohad, Jonah B. Haber, Marina R. Filip, Stephen E. Gant | Summary: Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves […]
Continue.. Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional