9 citations · 18 across the 7 of their papers we have counts for
3 papers · 1 filter
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…
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, María 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…
"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…