Localized orbital scaling correction functional ushering DFT to a new level of accuracy

Delocalization error is one of the dominant errors that impair density functional approximations, and responsible for the errors in energy level alignment, charge transfer and band gap predictions. Eliminating delocalization error has been the most challenging open problem. Recently, researchers based in US and China have developed a localized orbital scaling correction framework that systematically eliminates delocalization error. Their non-traditional approach also broadens the way in developing density functional approximations for the new generation. …read more

Source: EurekAlert

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