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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Fuente: arXiv

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Autori principali:	Cigrang, Léon E., Curchod, Basile F. E., Ingle, Rebecca A., Kelly, Aaron, Mannouch, Jonathan R., Accomasso, Davide, Alijah, Alexander, Barbatti, Mario, Chebbi, Wiem, Došlić, Nađa, Eklund, Elliot C., Fernandez-Alberti, Sebastian, Freibert, Antonia, González, Leticia, Granucci, Giovanni, Hernández, Federico J., Hernández-Rodríguez, Javier, Jain, Amber, Janoš, Jiří, Kassal, Ivan, Kirrander, Adam, Lan, Zhenggang, Larsson, Henrik R., Lauvergnat, David, Dé, Brieuc Le, Lee, Yeha, Maitra, Neepa T., Min, Seung Kyu, Peláez, Daniel, Picconi, David, Raucci, Umberto, Qiu, Zixing, Robertson, Patrick, Gil, Eduarda Sangiogo, Sapunar, Marin, Schürger, Peter, Sinnott, Patrick, Tretiak, Sergei, Tikku, Arkin, Vindel-Zandbergen, Patricia, Worth, Graham A., Agostini, Federica, Gómez, Sandra, Ibele, Lea M., Prlj, Antonio
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Chemical Physics Quantum Physics
Accesso online:	Acceder al recurso
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author	Cigrang, Léon E. Curchod, Basile F. E. Ingle, Rebecca A. Kelly, Aaron Mannouch, Jonathan R. Accomasso, Davide Alijah, Alexander Barbatti, Mario Chebbi, Wiem Došlić, Nađa Eklund, Elliot C. Fernandez-Alberti, Sebastian Freibert, Antonia González, Leticia Granucci, Giovanni Hernández, Federico J. Hernández-Rodríguez, Javier Jain, Amber Janoš, Jiří Kassal, Ivan Kirrander, Adam Lan, Zhenggang Larsson, Henrik R. Lauvergnat, David Dé, Brieuc Le Lee, Yeha Maitra, Neepa T. Min, Seung Kyu Peláez, Daniel Picconi, David Raucci, Umberto Qiu, Zixing Robertson, Patrick Gil, Eduarda Sangiogo Sapunar, Marin Schürger, Peter Sinnott, Patrick Tretiak, Sergei Tikku, Arkin Vindel-Zandbergen, Patricia Worth, Graham A. Agostini, Federica Gómez, Sandra Ibele, Lea M. Prlj, Antonio
author_facet	Cigrang, Léon E. Curchod, Basile F. E. Ingle, Rebecca A. Kelly, Aaron Mannouch, Jonathan R. Accomasso, Davide Alijah, Alexander Barbatti, Mario Chebbi, Wiem Došlić, Nađa Eklund, Elliot C. Fernandez-Alberti, Sebastian Freibert, Antonia González, Leticia Granucci, Giovanni Hernández, Federico J. Hernández-Rodríguez, Javier Jain, Amber Janoš, Jiří Kassal, Ivan Kirrander, Adam Lan, Zhenggang Larsson, Henrik R. Lauvergnat, David Dé, Brieuc Le Lee, Yeha Maitra, Neepa T. Min, Seung Kyu Peláez, Daniel Picconi, David Raucci, Umberto Qiu, Zixing Robertson, Patrick Gil, Eduarda Sangiogo Sapunar, Marin Schürger, Peter Sinnott, Patrick Tretiak, Sergei Tikku, Arkin Vindel-Zandbergen, Patricia Worth, Graham A. Agostini, Federica Gómez, Sandra Ibele, Lea M. Prlj, Antonio
contents	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.
format	Preprint
id	arxiv_https___arxiv_org_abs_2502_14569
institution	arXiv
publishDate	2025
record_format	arxiv
spellingShingle	Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Cigrang, Léon E. Curchod, Basile F. E. Ingle, Rebecca A. Kelly, Aaron Mannouch, Jonathan R. Accomasso, Davide Alijah, Alexander Barbatti, Mario Chebbi, Wiem Došlić, Nađa Eklund, Elliot C. Fernandez-Alberti, Sebastian Freibert, Antonia González, Leticia Granucci, Giovanni Hernández, Federico J. Hernández-Rodríguez, Javier Jain, Amber Janoš, Jiří Kassal, Ivan Kirrander, Adam Lan, Zhenggang Larsson, Henrik R. Lauvergnat, David Dé, Brieuc Le Lee, Yeha Maitra, Neepa T. Min, Seung Kyu Peláez, Daniel Picconi, David Raucci, Umberto Qiu, Zixing Robertson, Patrick Gil, Eduarda Sangiogo Sapunar, Marin Schürger, Peter Sinnott, Patrick Tretiak, Sergei Tikku, Arkin Vindel-Zandbergen, Patricia Worth, Graham A. Agostini, Federica Gómez, Sandra Ibele, Lea M. Prlj, Antonio Chemical Physics Quantum Physics 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.
title	Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
topic	Chemical Physics Quantum Physics
url	https://arxiv.org/abs/2502.14569