Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
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.
Cite
@article{arxiv.2502.14569,
title = {Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics},
author = {Léon E. Cigrang and Basile F. E. Curchod and Rebecca A. Ingle and Aaron Kelly and Jonathan R. Mannouch and Davide Accomasso and Alexander Alijah and Mario Barbatti and Wiem Chebbi and Nađa Došlić and Elliot C. Eklund and Sebastian Fernandez-Alberti and Antonia Freibert and Leticia González and Giovanni Granucci and Federico J. Hernández and Javier Hernández-Rodríguez and Amber Jain and Jiří Janoš and Ivan Kassal and Adam Kirrander and Zhenggang Lan and Henrik R. Larsson and David Lauvergnat and Brieuc Le Dé and Yeha Lee and Neepa T. Maitra and Seung Kyu Min and Daniel Peláez and David Picconi and Umberto Raucci and Zixing Qiu and Patrick Robertson and Eduarda Sangiogo Gil and Marin Sapunar and Peter Schürger and Patrick Sinnott and Sergei Tretiak and Arkin Tikku and Patricia Vindel-Zandbergen and Graham A. Worth and Federica Agostini and Sandra Gómez and Lea M. Ibele and Antonio Prlj},
journal= {arXiv preprint arXiv:2502.14569},
year = {2025}
}
Comments
Third version after acceptance by JPCA