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arXiv · 2502.14569

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Léon 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 Fernandez-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·Umberto Raucci·Zixing Qiu·Patrick 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
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Abstract

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, 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.

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Léon 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 Fernandez-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, Umberto Raucci, Zixing Qiu, Patrick 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. 2025-07-04. Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics. https://doi.org/10.1021/acs.jpca.5c02171

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