Abstract:We present here a set of norm-conserving 4f-in-core pseudopotentials, together with complementary valence-shell Gaussian basis sets, for the lanthanide (Ln) series (Ce - Lu). The Goedecker, Teter and Hutter (GTH) formalism is adopted with the generalized gradient approximation (GGA) for exchange-correlation functional of Perdew, Burke and Ernzerhof (PBE). The 4f-in-core pseudopotentials are built through attributing 4f-subconfiguration 4fn (n = 1 – 14) for Ln (Ln = Ce – Lu) into the atomic core region, making … Show more
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