Roadmap for molecular benchmarks in nonadiabatic dynamics

Cigrang, Léon L. 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; Le Dé, Brieuc; Lee, Yeha; Maitra, Neepa T.; Min, Seung Kyu; Peláez, Daniel; Picconi, David; Qiu, Zixing; Raucci, Umberto; Robertson, Patrick; Sangiogo Gil, Eduarda; Sapunar, Marin; Schuerger, Peter; Sinnott, Patrick; Tretiak, Sergei; Tikku, Arkin; Vindel-Zandbergen, Patricia; Worth, Graham A.; Agostini, Federica; Gomez, Sandra; Ibele, Lea M.; Prlj, Antonio (2025) Roadmap for molecular benchmarks in nonadiabatic dynamics. The Journal of Physical Chemistry A, 129 (31). pp. 7023-7050. ISSN 1089-5639

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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.

Item Type:	Article
Uncontrolled Keywords:	benchmark; nonadiabatic molecular dynamics
Subjects:	NATURAL SCIENCES NATURAL SCIENCES > Chemistry NATURAL SCIENCES > Chemistry > Theoretical Chemistry
Divisions:	Division of Physical Chemistry
Projects:	Project title Project leader Project code Project type Hibridno modeliranje pobuđenih stanja u novim molekularnim materijalima: od optičkih svojstava do dinamike ekscitona-HYMO4EXNOMOMA Luca Grisanti IP-2020-02-7262 HRZZ Efekt kvantnog tuneliranja: dinamika molekula s kvantnim jezgrama-QuanTunMol Marko Tomislav Cvitaš IP-2020-02-9932 HRZZ Fotoinducirani procesi u molekulama: Susret teorije i eksperiment Nađa Došlić IP-2022-10-4658 HRZZ
Depositing User:	Kristina Ciglar
Date Deposited:	25 Nov 2025 16:14
URI:	http://fulir.irb.hr/id/eprint/10233
DOI:	10.1021/acs.jpca.5c02171

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