237 citations · 880 across the 11 of their papers we have counts for
11 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
Facilities and practices for linear response Hubbard parameters U and J in Abinit
Lórien MacEnulty, Matteo Giantomassi, Bernard Amadon +2
Members of the DFT+U family of functionals are increasingly prevalent methods of addressing errors intrinsic to (semi-) local exchange-correlation functionals at minimum computatio…
Electronic interaction on oxygen orbitals in oxides: Role of correlated orbitals on the example of UO and TiO
Robinson Outerovitch, Bernard Amadon
We carry out a detailed study of the role of electronic interaction on oxygen orbitals in a Mott insulator oxide (UO) and a charge transfer oxide (TiO). First, we calcu…
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
Bernard Amadon, Thomas Applencourt, Fabien Bruneval
We report an implementation of the constrained random phase approximation (cRPA) method within the projector augmented-wave framework. It allows for the calculation of the screened…
Thermodynamics of the α-γ transition in Cerium from first principles
Jordan Bieder, Bernard Amadon
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamic…
Mechanism for the α -> ε phase transition in iron
Bertrand Dupé, Bernard Amadon, Yves-Patrick Pellegrini +1
The mechanism of the α-ε transition in iron is reconsidered. A path in the Burgers description of the bcc/hcp transition different from those previously considered is proposed. It…