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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Cigrang, Léon L. E. [Univ. College London (United Kingdom)] (ORCID:0009000481185699)·Curchod, Basile F. E. [Univ. of Bristol (United Kingdom)]·Ingle, Rebecca A. [Univ. College London (United Kingdom)] (ORCID:0000000205663407)·Kelly, Aaron [Universität Hamburg (Germany). Hamburg Center for Ultrafast Imaging; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)]·Mannouch, Jonathan R. [Universität Hamburg (Germany). Hamburg Center for Ultrafast Imaging; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)] (ORCID:0000000330908987)·Accomasso, Davide [Univ. of Warsaw (Poland)] (ORCID:0000000241004679)·Alijah, Alexander [Université de Reims Champagne-Ardenne, Reims (France)] (ORCID:0000000249150558)·Barbatti, Mario [Aix Marseille Univ. (France)] (ORCID:0000000193366607)·Chebbi, Wiem [University of Tunis El Manar, Tunis (Tunisia). Laboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA)]·Došlić, Nadja [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000165359020)·Eklund, Elliot C. [Univ. of Sydney, NSW (Australia)]·Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Bernal (Argentina); CONICET, Bernal (Argentina)] (ORCID:0000000209165069)·Freibert, Antonia [Univ. of Hamburg (Germany)] (ORCID:0000000261972597)·González, Leticia [Univ. of Vienna (Austria)] (ORCID:000000015112794X)·Granucci, Giovanni [Univ. of Pisa (Italy)] (ORCID:0000000247536318)·Hernández, Federico J. [Univ. of Bristol (United Kingdom)] (ORCID:0000000174979424)·Hernández-Rodríguez, Javier [Univ. of Salamanca (Spain)]·Jain, Amber [Indian Inst. of Technology (IIT), Bombay (India)] (ORCID:0000000341089112)·Janoš, Jiří [Univ. of Bristol (United Kingdom); University of Chemistry and Technology, Prague (Czech Republic)] (ORCID:0000000159038538)·Kassal, Ivan [Univ. of Sydney, NSW (Australia)] (ORCID:0000000283760819)·Kirrander, Adam [Univ. of Oxford (United Kingdom)] (ORCID:0000000233478137)·Lan, Zhenggang [South China Normal University (SCNU), Guangzhou (China)] (ORCID:0000000285090388)·Larsson, Henrik R. [Univ. of California, Merced, CA (United States)] (ORCID:0000000294171518)·Lauvergnat, David [Université Paris-Saclay, Orsay (France)] (ORCID:0000000282583531)·Le Dé, Brieuc [Sorbonne Univ., Paris (France)] (ORCID:0000000160040758)·Lee, Yeha [Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)]·Maitra, Neepa T. [Rutgers University, Newark, NJ (United States)] (ORCID:0000000218408827)·Min, Seung Kyu [Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)] (ORCID:0000000156363407)·Peláez, Daniel [Université Paris-Saclay, Orsay (France)] (ORCID:0000000339247804)·Picconi, David [Heinrich-Heine-Universität, Düsseldorf (Germany)] (ORCID:0000000164681595)·Qiu, Zixing [Université Paris-Saclay, Orsay (France)]·Raucci, Umberto [Italian Inst. of Technology (IIT), Genoa (Italy)] (ORCID:000000028219224X)·Robertson, Patrick [Univ. of Nottingham (United Kingdom)] (ORCID:0000000309353331)·Sangiogo Gil, Eduarda [Univ. of Vienna (Austria)] (ORCID:0000000209452906)·Sapunar, Marin [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000257171930)·Schürger, Peter [Université Paris-Saclay, Orsay (France)]·Sinnott, Patrick [Univ. of Sydney, NSW (Australia)]·Tretiak, Sergei [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000155473647)·Tikku, Arkin [Univ. of Sydney, NSW (Australia)]·Vindel-Zandbergen, Patricia [New York Univ. (NYU), NY (United States)] (ORCID:0000000337198199)·Worth, Graham A. [Univ. College London (United Kingdom)] (ORCID:0000000220444499)·Agostini, Federica [Université Paris-Saclay, Orsay (France)] (ORCID:0000000329514964)·Gómez, Sandra [Univ. Autonoma de Madrid (Spain)] (ORCID:0000000218746578)·Ibele, Lea M. [Aix Marseille Univ. (France); Université Paris-Saclay, Orsay (France)] (ORCID:0000000214343843)·Prlj, Antonio [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000255899776)
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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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36 MATERIALS SCIENCE37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYbenchmarkingelectronic structuremolecular dynamicsmolecular dynamics simulationsmolecules

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BibTeXRIS

Cigrang, Léon L. E. [Univ. College London (United Kingdom)] (ORCID:0009000481185699), Curchod, Basile F. E. [Univ. of Bristol (United Kingdom)], Ingle, Rebecca A. [Univ. College London (United Kingdom)] (ORCID:0000000205663407), Kelly, Aaron [Universität Hamburg (Germany). Hamburg Center for Ultrafast Imaging; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)], Mannouch, Jonathan R. [Universität Hamburg (Germany). Hamburg Center for Ultrafast Imaging; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)] (ORCID:0000000330908987), Accomasso, Davide [Univ. of Warsaw (Poland)] (ORCID:0000000241004679), Alijah, Alexander [Université de Reims Champagne-Ardenne, Reims (France)] (ORCID:0000000249150558), Barbatti, Mario [Aix Marseille Univ. (France)] (ORCID:0000000193366607), Chebbi, Wiem [University of Tunis El Manar, Tunis (Tunisia). Laboratoire de Spectroscopie Atomique, Moléculaire et Applications (LSAMA)], Došlić, Nadja [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000165359020), Eklund, Elliot C. [Univ. of Sydney, NSW (Australia)], Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Bernal (Argentina); CONICET, Bernal (Argentina)] (ORCID:0000000209165069), Freibert, Antonia [Univ. of Hamburg (Germany)] (ORCID:0000000261972597), González, Leticia [Univ. of Vienna (Austria)] (ORCID:000000015112794X), Granucci, Giovanni [Univ. of Pisa (Italy)] (ORCID:0000000247536318), Hernández, Federico J. [Univ. of Bristol (United Kingdom)] (ORCID:0000000174979424), Hernández-Rodríguez, Javier [Univ. of Salamanca (Spain)], Jain, Amber [Indian Inst. of Technology (IIT), Bombay (India)] (ORCID:0000000341089112), Janoš, Jiří [Univ. of Bristol (United Kingdom); University of Chemistry and Technology, Prague (Czech Republic)] (ORCID:0000000159038538), Kassal, Ivan [Univ. of Sydney, NSW (Australia)] (ORCID:0000000283760819), Kirrander, Adam [Univ. of Oxford (United Kingdom)] (ORCID:0000000233478137), Lan, Zhenggang [South China Normal University (SCNU), Guangzhou (China)] (ORCID:0000000285090388), Larsson, Henrik R. [Univ. of California, Merced, CA (United States)] (ORCID:0000000294171518), Lauvergnat, David [Université Paris-Saclay, Orsay (France)] (ORCID:0000000282583531), Le Dé, Brieuc [Sorbonne Univ., Paris (France)] (ORCID:0000000160040758), Lee, Yeha [Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)], Maitra, Neepa T. [Rutgers University, Newark, NJ (United States)] (ORCID:0000000218408827), Min, Seung Kyu [Ulsan National Institute of Science and Technology (UNIST), Ulsan (Korea, Republic of)] (ORCID:0000000156363407), Peláez, Daniel [Université Paris-Saclay, Orsay (France)] (ORCID:0000000339247804), Picconi, David [Heinrich-Heine-Universität, Düsseldorf (Germany)] (ORCID:0000000164681595), Qiu, Zixing [Université Paris-Saclay, Orsay (France)], Raucci, Umberto [Italian Inst. of Technology (IIT), Genoa (Italy)] (ORCID:000000028219224X), Robertson, Patrick [Univ. of Nottingham (United Kingdom)] (ORCID:0000000309353331), Sangiogo Gil, Eduarda [Univ. of Vienna (Austria)] (ORCID:0000000209452906), Sapunar, Marin [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000257171930), Schürger, Peter [Université Paris-Saclay, Orsay (France)], Sinnott, Patrick [Univ. of Sydney, NSW (Australia)], Tretiak, Sergei [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)] (ORCID:0000000155473647), Tikku, Arkin [Univ. of Sydney, NSW (Australia)], Vindel-Zandbergen, Patricia [New York Univ. (NYU), NY (United States)] (ORCID:0000000337198199), Worth, Graham A. [Univ. College London (United Kingdom)] (ORCID:0000000220444499), Agostini, Federica [Université Paris-Saclay, Orsay (France)] (ORCID:0000000329514964), Gómez, Sandra [Univ. Autonoma de Madrid (Spain)] (ORCID:0000000218746578), Ibele, Lea M. [Aix Marseille Univ. (France); Université Paris-Saclay, Orsay (France)] (ORCID:0000000214343843), Prlj, Antonio [Rudjer Bošković Institute, Zagreb (Croatia)] (ORCID:0000000255899776). 2025-07-15. Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics. https://doi.org/10.1021/acs.jpca.5c02171

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36 MATERIALS SCIENCE↗