output
20232025
most citedAbinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

28 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2024Show all

2 papers · 1 filter

physics.chem-ph2024★ 2 cited

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…

cond-mat.mtrl-sci2024★ 4 cited

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…