Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds

10 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

A complete set of pseudopotentials and corresponding basis sets for all lanthanide elements are presented based on the relativistic, norm-conserving, Gaussian-type pseudo potential protocol of Goedecker, Teter, and Hutter (GTH) within the generalized gradient approximation and exchange-correlation functional of Perdew, Burke, and Ernzerhof. The accuracy and reliability of our GTH pseudopotentials and companion basis sets optimized for lanthanides is illustrated by a series of test calculations on lanthanide-containing molecules and solid-state systems.

Keywords

Lanthanides
Density Functional Theory
Pseudopotentials
Basis Sets

Supplementary materials

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