https://www.selleckchem.com/pr....oducts/17-AAG(Geldan
Inverse Kohn-Sham (iKS) methods are needed to fully understand the one-to-one mapping between densities and potentials on which density functional theory is based. They can contribute to the construction of empirical exchange-correlation functionals and to the development of techniques for density-based embedding. Unlike the forward Kohn-Sham problems, numerical iKS problems are ill-posed and can be unstable. We discuss some of the fundamental and practical difficulties of iKS problems with constrained-optimization methods
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