Magnetic state and electronic structure of plutonium from first principles calculations

The goal to describe plutonium phases from first principles calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U, Np) standard density functional theory (DFT) description with itinerant 5f-electrons works well for late actinides (Am, Cm) DFT calculations with completely localized (pseudocore) 5f-electrons give satisfactory results. However, plutonium presents a border case of partial localization and both limits (itinerant and completely localized) are not valid. We present a review of the methods used to solve this problem and discuss what could be the reasons for their successes and failures. (c) 2006 Elsevier B.V. All rights reserved.