ArticleChemical science2026
Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.Chemical science · 2026Article
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3 authors.
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Abstract
Accurate simulation of excited-state bond-rearrangement dynamics remains a major challenge since photoinduced reactions can often involve significant changes in electronic structure along excited-state reaction pathways. Describing such processes requires an electronic structure method that provides balanced descriptions of all electronic states across the nuclear configuration space, while remaining computationally feasible for molecular dynamics. Linearized pair-density functional theory (L-PDFT) provides an efficient multireference framework for excited-state simulations by enabling an accurate multistate treatment of excited-state potential energy surfaces. In this work, we assess the performance of L-PDFT for excited-state bond-rearrangement dynamics using excited-state intramolecular proton transfer (ESIPT) as a stringent benchmark.
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