70 citations · 187 across the 12 of their papers we have counts for
5 papers · 1 filter
AI-Driven Expansion and Application of the Alexandria Database
Théo Cavignac, Jonathan Schmidt, Pierre-Paul De Breuck +9
We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stabili…
Structural Chirality and Natural Optical Activity across the -to- Phase Transition in SiO and AlPO from first-principles
F. Gómez-Ortiz, A. Zabalo, A. M. Glazer +3
Natural optical activity (NOA), the ability of a material to rotate the plane of polarized light, has traditionally been associated with structural chirality. However, this relatio…
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…
Handedness selection and hysteresis of chiral orders in crystals
Mauro Fava, Aldo H. Romero, Eric Bousquet
A phase transition can drive the spontaneous emergence of chiral orders in crystals below a critical temperature. However, selecting either a right- or a left-handed phase with the…
Pathways to crystal chirality An algorithm to identify new displacive chiral phase transitions
Fernando Gómez-Ortiz, Aldo H. Romero, Eric Bousquet
We present an algorithm that integrates pseudosymmetry search with first-principles calculations to systematically identify achiral parent structures and establish potential chiral…