Density functionals based on the mathematical structure of the strong‐interaction limit of <scp>DFT</scp>
Density functionals based on the mathematical structure of the strong‐interaction limit of <scp>DFT</scp>
Abstract While in principle exact, Kohn–Sham density functional theory—the workhorse of computational chemistry—must rely on approximations for the exchange–correlation functional. Despite staggering successes, present‐day approximations still struggle when the effects of electron–electron correlation play a prominent role. The limit in which the electronic Coulomb repulsion completely dominates the exchange–correlation functional …