Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

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 …

The high temperature face-centered-cubic delta phase of plutonium (FCC δ-Pu) is
metallurgically important in industrial applications and can be stabilized at room temperature …

Plutonium (Pu), in which the 5 f valence electrons always wander the boundary between
localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly …

Density functional theory (DFT) calculations are employed to explore and assess the effects
of the relativistic spin–orbit interaction and electron correlations in the actinide elements …

The effective on-site Coulomb interaction (Hubbard U) between 5f electrons in actinide
metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using …

Void swelling can develop in materials under persistent irradiation when nonequilibrium
vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction …

Plutonium is a critically important material as the behavior of its 5 f electrons stands midway
between the metalliclike itinerant character of the light actinides and localized atomic-core …

Several long-debated dynamical and elastic unusual properties of δ-Pu are captured within
a unified theoretical framework. This outcome is achieved owing to machine learning …