DFT + Study of Plutonium Hydrides with Occupation Matrix Control.

The magnetic order of plutonium hydrides (PuH) has long been a subject of controversy, both experimentally and theoretically. The magnetic, structural, electronic, and thermodynamic properties of PuH are investigated using Hubbard-corrected density functional theory (DFT + ), with derived from linear response calculations. To address the issue of electronic metastable states within DFT + , we employ an occupation matrix control method as well as allowing 5f orbitals to break the structural symmetry.