We review developments in the theoretical description and understanding of plutonium in terms of a metal with itinerant (band) 5f electrons. Within this picture most facets of this remarkable and anomalous material are accurately described by first-principle, parameter-free, density-functional-theory (DFT) calculations. We show that the model explains plutonium’s phase stability, elasticity, lattice vibrations, electronic structure, alloy properties, and magnetism. Fluctuations are addressed by means of constrained DFT calculations and new light is shed on the anomalous properties of δ plutonium, including explaining its negative thermal expansion. Effects of alloying and point defects in plutonium are also addressed. It is further emphasized that strong electron correlations, originating from a large intra-atomic Coulomb repulsion (∼4 eV) of the 5f electrons, that has often been assumed for plutonium in the literature, is inconsistent with the experimental phase diagram of plutonium.

中文翻译：

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钚的密度泛函理论

我们根据具有流动（带）5f 电子的金属来回顾钚的理论描述和理解的发展。在这张图片中，这种显着异常材料的大部分方面都通过第一性原理、无参数、密度泛函理论 (DFT) 计算得到了准确描述。我们表明该模型可以解释钚的相稳定性、弹性、晶格振动、电子结构、合金特性和磁性。波动是通过受约束的 DFT 计算来解决的，并且对 δ 钚的异常特性有了新的认识，包括解释其负热膨胀。钚中合金化和点缺陷的影响也得到了解决。进一步强调，强电子相关性，