4 papers
Thermal Fundamental Gap Predictions in DFT via Optimally Tuned Hybrids
Tim Gould, Leeor Kronik, Gil Amoyal +1
Predicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend gener…
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
"Ensemblization" of density functional theory
Tim Gould, Leeor Kronik, Stefano Pittalis
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addre…
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, MarÃa Camarasa-Gómez, Jeffrey B. Neaton +3
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for th…