Journal
PHYSICAL REVIEW B
Volume 64, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.153102
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Ab initio electronic structure calculations of actinide compounds have a weak point when the spin-orbit coupling is treated using a scalar-relativistic basis and the second variational method due to the poor description of the 6p states. We extend the basis set of the second variational step by including relativistic p(1/2) local orbitals for the description of the 6p states. Our results show that the additional p(1/2) local orbitals significantly improve the description of actinides.
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