Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

• DOI: 10.48550/arxiv.2502.14569
• Publication Date: 2025-02-20
• Authors: 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; Antonia Freibert; Leticia González; Giovanni Granucci; Federico J. Herná...; Javier Hernández-...; Amber Jain; Jiří Janoš; David Lauvergnat; Brieuc Le Dé; Yongjae Lee; Seung Kyu Min; David Picconi; Eduarda Sangiogo Gil; Marin Sapunar; Peter Schürger; Patricia Vindel-Z...; Graham A. Worth; Federica Agostini; Sandra Gómez; Lea M. Ibele; Antonio Prlj
• Keywords: Dynamics

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires application nonadiabatic molecular dynamics. However, when faced with specific photophysical or photochemical problem, selecting most suitable theoretical approach from wide array available techniques is not trivial task. The challenge further complicated by lack systematic method comparisons rigorous testing on realistic systems. This absence comprehensive benchmarks remains major obstacle advances within field A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 address this issue. Perspective highlights key challenges identified during workshop defining for Specifically, work outlines some preliminary observations essential components needed simulations proposes roadmap aiming establish, as an ultimate goal, community-driven, standardized benchmark set.