Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon L. E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle, Aaron Kelly, Jonathan R. Mannouch, Davide Accomasso, Alexander Alijah, Mario Barbatti, Wiem Chebbi, Nađa Došlić, Elliot C. Eklund, Sebastian Fernández-Alberti, Antonia Freibert, Leticia González, Giovanni Granucci, Federico J. Hernández, Javier Hernández-Rodríguez, Amber Jain, Jiří Janoš, Ivan Kassal, Adam Kirrander, Zhenggang Lan, Henrik R. Larsson, David Lauvergnat, Brieuc Le Dé, Yeha Lee, Neepa T. Maitra, Seung Kyu Min, Daniel Peláez, David Picconi, Zixing Qiu, Umberto Raucci, Patrick A. Robertson, Eduarda Sangiogo Gil, Marin Sapunar, Peter Schürger, Patrick Sinnott, Sergei Tretiak, Arkin Tikku, Patricia Vindel-Zandbergen, Graham A. Worth, Federica Agostini, Sandra Gómez, Lea M. Ibele, Antonio Prlj
Abstract
, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.