Existence of a type of optimal norm-conserving pseudopotentials for Kohn–Sham models
Résumé
In this article, we clarify the mathematical framework underlying the construction of norm-conserving semilocal pseudopotentials for Kohn-Sham models, and prove the existence of optimal pseudopotentials for a family of optimality criteria. Most of our results are proved for the Hartree (also called reduced Hartree-Fock) model, obtained by setting the exchange-correlation energy to zero in the Kohn-Sham energy functional. Extensions to the Kohn-Sham LDA (local density approximation) model are discussed.
Domaines
Mathématiques [math]Origine | Fichiers produits par l'(les) auteur(s) |
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