Delocalisation Error: The greatest outstanding challenge in density-functional theory, and how to overcome it to make useful predictions
ABSTRACT: Density-functional theory (DFT) is the most efficient and most popular quantum mechanical modelling method available today, with an impact on most scientific and technological disciplines. Despite this, DFT based methods still suffer from a number of flaws which hinder achieving desirable levels of accuracy. One of the most persistent of these flaws is delocalization …