We briefly review advances in computational actinoid (An) chemistry during the past ten
years in regard to two issues: the geometrical and electronic structures, and reactions. The …

Actinide-based compounds exhibit unique physics due to the presence of 5f electrons, and
serve in many cases as important technological materials. Targeted thin film synthesis of …

The element plutonium occupies a unique place in the history of chemistry, physics,
technology, and international relations. After the initial discovery based on submicrogram …

By the local density approximation with on-site Coulomb repulsion U (LDA+ U) method with
spin-orbit coupling (LDA+ U+ SO) the magnetic state and electronic structure have been …

We have implemented a technique for realistic electronic structure calculations of f-electron
systems with moderately strong correlations. The technique is based on the dynamical mean …

We predict that plutonium hexaboride (PuB 6) is a strongly correlated topological insulator,
with Pu in an intermediate valence state of Pu 2.7+. Within the combination of dynamical …

By combining the local density approximation (LDA) with dynamical mean field theory
(DMFT), we report a systematic analysis of the spectral properties of δ-plutonium with …

Over the past five years we have developed a solution based technique for synthesizing
high quality epitaxial thin films of actinide materials. These films include oxides (UO 2, U 3 O …

The spectra of Pu chalcogenides and pnictides are computed with dynamical mean field
theory within the local density approximation (LDA+ DMFT) and interpreted with the aid of …

The electronic structures of the actinide elements U, Np, Pu, Am, Cm, and Bk are
investigated within the self-interaction-corrected local spin density approximation. This …