EXISTENCE OF A TYPE OF OPTIMAL NORM-CONSERVING PSEUDOPOTENTIALS FOR KOHN-SHAM MODELS

摘要

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.