Papers › Adaptive hybrid density functionals
Adaptive hybrid density functionals
Danish Khan, Alastair James Arthur Price, Maximilian L. Ach, O. Anatole von Lilienfeld
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of freedom, hybrid density functional approximations have been widely successful, yet have fallen short to reach high level quantum chemistry accuracy, primarily due to delocalization errors. We propose to `adaptify` hybrid functionals by generating optimal admixture ratios of exact exchange on the fly, i.e. specifically for any chemical compound, using extremely data efficient quantum machine learning models that carry negligible overhead. The adaptive Perdew-Burke-Ernzerhof based hybrid density functional (aPBE0) is shown to yield atomization energies with sufficient accuracy to effectively cure the infamous spin gap problem in open shell systems, such as carbenes. aPBE0 further improves energetics, electron densities, and HOMO-LUMO gaps in organic molecules drawn from the QM9 and QM7b data set. Obtained with aPBE0 in a large basis, we present a revision of the entire QM9 data set (revQM9) with an estimated quality vastly superior to the original containing on average, stronger covalent binding, larger band-gaps, more localized electron densities, and larger dipole-moments. While aPBE0 is applicable in the equilibrium regime, outstanding limitations include covalent bond dissociation when going beyond the Coulson-Fisher point.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections