28 citations
- CEA Paris-SaclayFR5 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR5 papers
- Université Paris-SaclayFR5 papers
- Centre National de la Recherche ScientifiqueFR4 papers
- Laboratoire de Chimie et Physique QuantiquesFR2 papers
- Université Toulouse III - Paul SabatierFR2 papers
- Aix-Marseille UniversitéFR1 paper
- American Committee for the Weizmann Institute of ScienceUS1 paper
- CEA CadaracheFR1 paper
- CEA DAM Île-de-FranceFR1 paper
- CentraleSupélecFR1 paper
- Centre de recherche et de restauration des musées de FranceFR1 paper
5 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…
A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
Pablo Canca, Chu-Chun Fu, Christophe J. Ortiz +1
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extrem…
Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
Mauricio Rodríguez-Mayorga, Pierre-François Loos, Fabien Bruneval +1
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting fo…
Impact of oxygen ordering on titanium lattice parameters
Martin S. Talla Noutack, Fabienne Amann, Sophie Nowak +6
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic ap…
Thermal Reconversion of Oxidised Lead White in Mural Paintings via a Massicot Intermediate
Théa de Seauve, Sophie Bosonnet, Olivier Grauby +3
Lead white is the most ancient and common white pigment used in mural paintings. However, it tends to blacken with time due to its oxidation to plattnerite (\b{eta}-PbO2). Chemical…