Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
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.
WOS:001529526800001
40663750
University of London
University of Bristol
University of London
Max Planck Society
Max Planck Society
University of Bologna
Universite de Reims Champagne-Ardenne
Institut Universitaire de France
Universite de Tunis-El-Manar
2025-07-15
acs.jpca.5c02171
REVIEWED
EPFL
| Funder | Funding(s) | Grant Number | Grant URL |
Centre Europeen de Calcul Atomique et Moleculaire (CECAM) | |||
UK Research & Innovation (UKRI) | EP/V026690/1;EP/X026973/1;EP/Y01930X/1 | ||
European Research Council (ERC) | 803718 | ||
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