A first principles calculation on the electronic properties of α- and β-UH₃ is implemented by using a many-body method merging density functional theory (DFT) with dynamical mean field theory (DMFT). Results show that α- and β-UH₃ are both in mixed-valent metallic states with an average occupation of 5f electrons n_f about 2.418 and 2.520, respectively, and exhibiting strong valance fluctuation due to the quantum superposition of 5f² and 5f³ configurations in the ground state. The spectrum function demonstrates that U 5f electrons possess the dual characters, i.e., the localized and itinerant behaviors, and the localized 5f counts are 1.106 and 1.112 for α- and β-UH₃, respectively, which is well in accord with the experimental observations. The imaginary part of the impurity Green functions reveals that U 5f j = 5/2 and j = 7/2 states both exhibit the metallic and insulating characteristics, respectively. The quasi-particle weight establishes that U 5f j = 5/2 and j = 7/2 states are in the moderately and weakly correlated regimes, respectively, and jj coupling scheme is more feasible as compared to the intermediate coupling (IC) or the Russel-Saunders (LS) coupling regime.

关于α-和β-UH的电子性质的第一原理计算₃是通过使用多体方法合并密度泛函理论（DFT）与动态平均场理论（DMFT）来实现。结果表明，α-和β-UH ₃都处于混合价金属态为5的平均占用˚F电子Ñ _˚F大约分别2.418和2.520，并且显示出强帷幔波动由于5的量子叠加˚F ²和5 f ³配置处于基态。频谱函数表明U 5 f电子保有的双重角色，即，本地化和流动行为，以及局部5个˚F计数是1.106和1.112对α-和β-UH ₃，分别，远在与实验结果一致。杂质格林函数的虚部表明，U 5 f j  = 5/2和j  = 7/2状态都分别表现出金属和绝缘特性。准粒子权重确定U 5 f j  = 5/2和j  = 7/2状态分别处于中等和弱相关的状态，并且jj耦合方案比中间耦合（IC）或罗素·桑德斯（LS）耦合机制。