177 citations · 274 across the 4 of their papers we have counts for
4 papers · 1 filter
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…
Tuneable Correlated Disorder in Alloys
D. Chaney, A. Castellano, A. Bosak +8
Understanding the role of disorder and the correlations that exist within it, is one of the defining challenges in contemporary materials science. However, there are few material s…
Strong Isotopic Effect in Phase II of Dense Solid Hydrogen and Deuterium
Grégory Geneste, Marc Torrent, François Bottin +1
Quantum nuclear zero-point motions in solid H and D under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations.…
Stability and electronic structure of the SrTiO(110) polar surfaces by first principles calculations
Francois Bottin, Claudine Noguera, Fabio Finocchi
The electronic and atomic structure of several terminations of the (110) polar orientation of SrTiO surface are systematically studied by first-principles calcula…