By Jakub Kocák and others

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory (DFT): The steps align the KS eigenvalues of the dissociating subsystems relative to each other and determine... Show more

March 22, 2021

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Charge-transfer steps in Density Functional Theory from the perspective of the Exact Electron Factorization

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