Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics Article Swipe
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
,
Yongjae Lee
,
Neepa T. Maitra
,
Seung Kyu Min
,
Daniel Peláez
,
David Picconi
,
Zhongxi 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
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.5c02171
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jpca.5c02171
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.
Related Topics
Concepts
Molecular dynamics
Benchmark (surveying)
Computer science
Field (mathematics)
Obstacle
Perspective (graphical)
Task (project management)
Set (abstract data type)
Work (physics)
Systems engineering
Chemistry
Physics
Artificial intelligence
Computational chemistry
Engineering
Quantum mechanics
Mathematics
Law
Programming language
Geodesy
Political science
Pure mathematics
Geography
Metadata
- Type
- review
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jpca.5c02171
- OA Status
- hybrid
- Cited By
- 11
- References
- 478
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4412440580
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4412440580Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acs.jpca.5c02171Digital Object Identifier
- Title
-
Roadmap for Molecular Benchmarks in Nonadiabatic DynamicsWork title
- Type
-
reviewOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2025Year of publication
- Publication date
-
2025-07-15Full publication date if available
- Authors
-
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, Yongjae Lee, Neepa T. Maitra, Seung Kyu Min, Daniel Peláez, David Picconi, Zhongxi 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 PrljList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jpca.5c02171Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
- OA URL
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https://doi.org/10.1021/acs.jpca.5c02171Direct OA link when available
- Concepts
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Molecular dynamics, Benchmark (surveying), Computer science, Field (mathematics), Obstacle, Perspective (graphical), Task (project management), Set (abstract data type), Work (physics), Systems engineering, Chemistry, Physics, Artificial intelligence, Computational chemistry, Engineering, Quantum mechanics, Mathematics, Law, Programming language, Geodesy, Political science, Pure mathematics, GeographyTop concepts (fields/topics) attached by OpenAlex
- Cited by
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11Total citation count in OpenAlex
- Citations by year (recent)
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2025: 11Per-year citation counts (last 5 years)
- References (count)
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478Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| cited_by_percentile_year.min | 98 |
| corresponding_author_ids | https://openalex.org/A5058593853, https://openalex.org/A5101526891, https://openalex.org/A5023077659, https://openalex.org/A5010822567 |
| countries_distinct_count | 20 |
| institutions_distinct_count | 45 |
| corresponding_institution_ids | https://openalex.org/I1294671590, https://openalex.org/I21491767, https://openalex.org/I277688954, https://openalex.org/I4210123216, https://openalex.org/I4210128300, https://openalex.org/I4210155240, https://openalex.org/I63634437 |
| citation_normalized_percentile.value | 0.99532728 |
| citation_normalized_percentile.is_in_top_1_percent | True |
| citation_normalized_percentile.is_in_top_10_percent | True |