Norm-Conserving Pseudopotentials and Basis Sets Optimized for Lanthanide Molecules and Solid-State Compounds
Keyword(s):
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.
2019 ◽
2019 ◽
2005 ◽
Vol 475-479
◽
pp. 3103-3106
◽
2021 ◽
2021 ◽
2013 ◽
Vol 846-847
◽
pp. 1919-1922
2021 ◽
Vol 2090
(1)
◽
pp. 012078
2005 ◽
Vol 123
(6)
◽
pp. 062202
◽
2013 ◽
Vol 138
(24)
◽
pp. 244108
◽