5 papers
High-throughput computation of electric polarization in solids via Berry flux diagonalization
Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to comput…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
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…
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
Francisca Sagredo, MarÃa Camarasa-Gómez, Francesco Ricci +3
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…