9 citations · 18 across the 7 of their papers we have counts for
7 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…
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…
State-specific density functionals for excited states from ensembles
Tim Gould, Stephen G Dale, Leeor Kronik +1
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional gro…
Stationary conditions for excited states: the surprising impact of density-driven correlations
Tim Gould
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham re…
Non-empirical prediction of the length-dependent ionization potential in molecular chains
Guy Ohad, Michal Hartstein, Tim Gould +2
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurat…